[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

C23H20ClN7O4 — CID 139434406

About [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 139434406) has the molecular formula C23H20ClN7O4 and a molecular weight of 493.91 g/mol. Its IUPAC name is [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
• PubChem CID: 139434406
• Molecular Formula: C23H20ClN7O4
• Molecular Weight: 493.91 g/mol
• Exact Mass: 493.13
• IUPAC Name: [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
• SMILES: N#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(Cl)n2)c(N2C[C@@H](NC(=O)O)C[C@H]2CO)c1
• InChI: InChI=1S/C23H20ClN7O4/c24-22-27-6-4-19(30-22)21(33)29-18-2-1-13(17-10-26-5-3-14(17)9-25)7-20(18)31-11-15(28-23(34)35)8-16(31)12-32/h1-7,10,15-16,28,32H,8,11-12H2,(H,29,33)(H,34,35)/t15-,16-/m0/s1
• InChIKey: ZROQJWHWNWNUJR-HOTGVXAUSA-N
• XLogP: 2.52
• TPSA: 164.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.91
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 139434406) is [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is N#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(Cl)n2)c(N2C[C@@H](NC(=O)O)C[C@H]2CO)c1.

What is the InChIKey of [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

The InChIKey is ZROQJWHWNWNUJR-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H20ClN7O4/c24-22-27-6-4-19(30-22)21(33)29-18-2-1-13(17-10-26-5-3-14(17)9-25)7-20(18)31-11-15(28-23(34)35)8-16(31)12-32/h1-7,10,15-16,28,32H,8,11-12H2,(H,29,33)(H,34,35)/t15-,16-/m0/s1.

What are the key properties of [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 493.91 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139434406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).