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T-3861174

CAT: 0013-GTR19210211-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210211-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
T-3861174
CAS Number
2209057-94-1
Smiles
C (#N) [C@@]1 (C (=O) N (CC1) C=2C=C (C (NCC3=CC (=CC (F) =C3) C=4C=NN (C) C4) =O) N=C (C) C2) [C@H]5CC5
Molecular Formula
C26H25FN6O2
Molecular Weight
472.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 139327500
CAS Number2209057-94-1
PubChem CID139327500
IUPAC Name4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylpyridine-2-carboxamide
Molecular FormulaC26H25FN6O2
Molecular Weight472.5
XLogP2.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity873
SMILES
CC1=CC(=CC(=N1)C(=O)NCC2=CC(=CC(=C2)F)C3=CN(N=C3)C)N4CC[C@@](C4=O)(C#N)C5CC5
InChI
InChI=1S/C26H25FN6O2/c1-16-7-22(33-6-5-26(15-28,25(33)35)20-3-4-20)11-23(31-16)24(34)29-12-17-8-18(10-21(27)9-17)19-13-30-32(2)14-19/h7-11,13-14,20H,3-6,12H2,1-2H3,(H,29,34)/t26-/m1/s1
InChIKey
ZVVLVFFSGJQVRV-AREMUKBSSA-N
Chemical Structure
2D Structure
2D structure of CID 139327500
CAS: 2209057-94-1
CID: 139327500
Formula: C26H25FN6O2
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass472.20230222
Monoisotopic Mass472.20230222
Topological Polar Surface Area104 Ų
Heavy Atom Count35
Formal Charge0
Complexity873
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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