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

C30H27FN6O3 — CID 139446137

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cccc(F)c1-c1cccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C30H27FN6O3/c1-40-28-7-2-4-23(31)29(28)25-5-3-6-26(35-25)30(39)36-24-9-8-18(22-15-34-11-10-19(22)14-32)12-27(24)37-16-20(33)13-21(37)17-38/h2-12,15,20-21,38H,13,16-17,33H2,1H3,(H,36,39)/t20-,21-/m0/s1
InChIKeyWWTQVAUFPQCPKO-SFTDATJTSA-N
MW538.58 g/mol
LogP3.98
Rot. Bonds7

About N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-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]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 139446137) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-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]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
PubChem CID139446137
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cccc(F)c1-c1cccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C30H27FN6O3/c1-40-28-7-2-4-23(31)29(28)25-5-3-6-26(35-25)30(39)36-24-9-8-18(22-15-34-11-10-19(22)14-32)12-27(24)37-16-20(33)13-21(37)17-38/h2-12,15,20-21,38H,13,16-17,33H2,1H3,(H,36,39)/t20-,21-/m0/s1
InChIKeyWWTQVAUFPQCPKO-SFTDATJTSA-N
XLogP3.98
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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]-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]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide (CID 139446137) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-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]-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]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide is COc1cccc(F)c1-c1cccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is WWTQVAUFPQCPKO-SFTDATJTSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-40-28-7-2-4-23(31)29(28)25-5-3-6-26(35-25)30(39)36-24-9-8-18(22-15-34-11-10-19(22)14-32)12-27(24)37-16-20(33)13-21(37)17-38/h2-12,15,20-21,38H,13,16-17,33H2,1H3,(H,36,39)/t20-,21-/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]-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]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 139446137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).