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PF 184

CAT: 0926-MXB46081-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-MXB46081-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1187460-81-6
Smiles
CC1 (CN (CC1 (C) CO) C2=NC=C (C (=C2) C (=O) NC3=CC4=C (CCC5=C4N (N=C5C (=O) N) C6=CC=C (C=C6) F) C=C3) Cl) CO
Molecular Formula
C32H32ClFN6O4
Molecular Weight
619.1 g/mol
Controlled
No

Chemical Information

8-[[2-[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CAS Number1187460-81-6
PubChem CID57519531
IUPAC Name8-[[2-[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
Molecular FormulaC32H32ClFN6O4
Molecular Weight619.1
XLogP3.7
Topological Polar Surface Area147
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1050
SMILES
C[C@@]1(CN(C[C@@]1(C)CO)C2=NC=C(C(=C2)C(=O)NC3=CC4=C(CCC5=C4N(N=C5C(=O)N)C6=CC=C(C=C6)F)C=C3)Cl)CO
InChI
InChI=1S/C32H32ClFN6O4/c1-31(16-41)14-39(15-32(31,2)17-42)26-12-24(25(33)13-36-26)30(44)37-20-7-3-18-4-10-22-27(29(35)43)38-40(28(22)23(18)11-20)21-8-5-19(34)6-9-21/h3,5-9,11-13,41-42H,4,10,14-17H2,1-2H3,(H2,35,43)(H,37,44)/t31-,32+
InChIKey
JUOWWGNRWRLBSV-MEKGRNQZSA-N
Chemical Structure
2D Structure
2D structure of 8-[[2-[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CAS: 1187460-81-6
CID: 57519531
Formula: C32H32ClFN6O4
MW: 619.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.1
XLogP33.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass618.2157594
Monoisotopic Mass618.2157594
Topological Polar Surface Area147 Ų
Heavy Atom Count44
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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