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

C30H25FN8O3 — CID 155922402

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(C#N)c(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C30H25FN8O3/c1-42-26-5-3-19(13-33)28(31)27(26)29-36-9-7-24(37-29)30(41)38-23-4-2-17(22-14-35-8-6-18(22)12-32)10-25(23)39-15-20(34)11-21(39)16-40/h2-10,14,20-21,40H,11,15-16,34H2,1H3,(H,38,41)/t20-,21-/m0/s1
InChIKeyOBXZCGSMSIDKGN-SFTDATJTSA-N
MW564.58 g/mol
LogP3.25
Rot. Bonds7

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

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 155922402) has the molecular formula C30H25FN8O3 and a molecular weight of 564.58 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID155922402
Molecular FormulaC30H25FN8O3
Molecular Weight564.58 g/mol
Exact Mass564.20
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(C#N)c(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C30H25FN8O3/c1-42-26-5-3-19(13-33)28(31)27(26)29-36-9-7-24(37-29)30(41)38-23-4-2-17(22-14-35-8-6-18(22)12-32)10-25(23)39-15-20(34)11-21(39)16-40/h2-10,14,20-21,40H,11,15-16,34H2,1H3,(H,38,41)/t20-,21-/m0/s1
InChIKeyOBXZCGSMSIDKGN-SFTDATJTSA-N
XLogP3.25
TPSA174.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-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]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 155922402) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(C#N)c(F)c1-c1nccc(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]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is OBXZCGSMSIDKGN-SFTDATJTSA-N. The full InChI is InChI=1S/C30H25FN8O3/c1-42-26-5-3-19(13-33)28(31)27(26)29-36-9-7-24(37-29)30(41)38-23-4-2-17(22-14-35-8-6-18(22)12-32)10-25(23)39-15-20(34)11-21(39)16-40/h2-10,14,20-21,40H,11,15-16,34H2,1H3,(H,38,41)/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]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155922402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).