(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide

C22H19ClF3N5O2 — CID 118323402

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(F)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12
InChIInChI=1S/C22H19ClF3N5O2/c1-12(24)21-15-5-6-27-9-18(15)31(29-21)11-19(32)30-10-14(25)7-17(30)22(33)28-8-13-3-2-4-16(23)20(13)26/h2-6,9,14,17H,1,7-8,10-11H2,(H,28,33)/t14-,17+/m1/s1
InChIKeyWSIQYKQDVZKABU-PBHICJAKSA-N
MW477.87 g/mol
LogP3.42
Rot. Bonds6

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 118323402) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID118323402
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(F)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12
InChIInChI=1S/C22H19ClF3N5O2/c1-12(24)21-15-5-6-27-9-18(15)31(29-21)11-19(32)30-10-14(25)7-17(30)22(33)28-8-13-3-2-4-16(23)20(13)26/h2-6,9,14,17H,1,7-8,10-11H2,(H,28,33)/t14-,17+/m1/s1
InChIKeyWSIQYKQDVZKABU-PBHICJAKSA-N
XLogP3.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 118323402) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide is C=C(F)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is WSIQYKQDVZKABU-PBHICJAKSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-12(24)21-15-5-6-27-9-18(15)31(29-21)11-19(32)30-10-14(25)7-17(30)22(33)28-8-13-3-2-4-16(23)20(13)26/h2-6,9,14,17H,1,7-8,10-11H2,(H,28,33)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1-fluoroethenyl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).