[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

C24H21ClN6O4 — CID 139434362

IUPAC[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESN#Cc1ccncc1-c1ccc(NC(=O)c2cccc(Cl)n2)c(N(C(=O)O)[C@@H]2CN[C@H](CO)C2)c1
InChIInChI=1S/C24H21ClN6O4/c25-22-3-1-2-20(29-22)23(33)30-19-5-4-14(18-12-27-7-6-15(18)10-26)8-21(19)31(24(34)35)17-9-16(13-32)28-11-17/h1-8,12,16-17,28,32H,9,11,13H2,(H,30,33)(H,34,35)/t16-,17-/m0/s1
InChIKeyKTWBGJXQASWQDY-IRXDYDNUSA-N
MW492.92 g/mol
LogP3.13
Rot. Bonds6

About [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 139434362) has the molecular formula C24H21ClN6O4 and a molecular weight of 492.92 g/mol. Its IUPAC name is [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID139434362
Molecular FormulaC24H21ClN6O4
Molecular Weight492.92 g/mol
Exact Mass492.13
IUPAC Name[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESN#Cc1ccncc1-c1ccc(NC(=O)c2cccc(Cl)n2)c(N(C(=O)O)[C@@H]2CN[C@H](CO)C2)c1
InChIInChI=1S/C24H21ClN6O4/c25-22-3-1-2-20(29-22)23(33)30-19-5-4-14(18-12-27-7-6-15(18)10-26)8-21(19)31(24(34)35)17-9-16(13-32)28-11-17/h1-8,12,16-17,28,32H,9,11,13H2,(H,30,33)(H,34,35)/t16-,17-/m0/s1
InChIKeyKTWBGJXQASWQDY-IRXDYDNUSA-N
XLogP3.13
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 139434362) is [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is N#Cc1ccncc1-c1ccc(NC(=O)c2cccc(Cl)n2)c(N(C(=O)O)[C@@H]2CN[C@H](CO)C2)c1.
What is the InChIKey of [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is KTWBGJXQASWQDY-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H21ClN6O4/c25-22-3-1-2-20(29-22)23(33)30-19-5-4-14(18-12-27-7-6-15(18)10-26)8-21(19)31(24(34)35)17-9-16(13-32)28-11-17/h1-8,12,16-17,28,32H,9,11,13H2,(H,30,33)(H,34,35)/t16-,17-/m0/s1.
What are the key properties of [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 492.92 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139434362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).