N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide

C31H26FN7O3 — CID 139445874

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cccc(F)c1-c1nc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)ccc1C#N
InChIInChI=1S/C31H26FN7O3/c1-42-28-4-2-3-24(32)29(28)30-20(14-34)6-8-26(37-30)31(41)38-25-7-5-18(23-15-36-10-9-19(23)13-33)11-27(25)39-16-21(35)12-22(39)17-40/h2-11,15,21-22,40H,12,16-17,35H2,1H3,(H,38,41)/t21-,22-/m0/s1
InChIKeyXBYPJFSNPXFDIH-VXKWHMMOSA-N
MW563.59 g/mol
LogP3.85
Rot. Bonds7

About N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 139445874) has the molecular formula C31H26FN7O3 and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
PubChem CID139445874
Molecular FormulaC31H26FN7O3
Molecular Weight563.59 g/mol
Exact Mass563.21
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cccc(F)c1-c1nc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)ccc1C#N
InChIInChI=1S/C31H26FN7O3/c1-42-28-4-2-3-24(32)29(28)30-20(14-34)6-8-26(37-30)31(41)38-25-7-5-18(23-15-36-10-9-19(23)13-33)11-27(25)39-16-21(35)12-22(39)17-40/h2-11,15,21-22,40H,12,16-17,35H2,1H3,(H,38,41)/t21-,22-/m0/s1
InChIKeyXBYPJFSNPXFDIH-VXKWHMMOSA-N
XLogP3.85
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-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 N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide (CID 139445874) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide is COc1cccc(F)c1-c1nc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)ccc1C#N.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is XBYPJFSNPXFDIH-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H26FN7O3/c1-42-28-4-2-3-24(32)29(28)30-20(14-34)6-8-26(37-30)31(41)38-25-7-5-18(23-15-36-10-9-19(23)13-33)11-27(25)39-16-21(35)12-22(39)17-40/h2-11,15,21-22,40H,12,16-17,35H2,1H3,(H,38,41)/t21-,22-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 563.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-5-cyano-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 139445874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).