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NVS-PAK1-1 100mg

CAT: 0628-A12708-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A12708-100Size:100 mg
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CAS Number
1783816-74-9

Chemical Information

Nvs-pak1-1
CAS Number1783816-74-9
PubChem CID137125241
IUPAC Name(3S)-3-[[8-chloro-11-(2,2-difluoroethyl)-3-fluoro-5H-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-N-propan-2-ylpyrrolidine-1-carboxamide
Molecular FormulaC23H25ClF3N5O
Molecular Weight479.9
XLogP4.5
Topological Polar Surface Area60
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity726
SMILES
CC(C)NC(=O)N1CC[C@@H](C1)N=C2C3=C(C=CC(=C3)Cl)N(C4=C(N2)C=C(C=C4)F)CC(F)F
InChI
InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/m0/s1
InChIKey
OINGHOPGNMYCAB-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Nvs-pak1-1
CAS: 1783816-74-9
CID: 137125241
Formula: C23H25ClF3N5O
MW: 479.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.9
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass479.1699726
Monoisotopic Mass479.1699726
Topological Polar Surface Area60 Ų
Heavy Atom Count33
Formal Charge0
Complexity726
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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