[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

About [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 155172856) has the molecular formula C24H21ClN6O4 and a molecular weight of 492.92 g/mol. Its IUPAC name is [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name	[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID	155172856
Molecular Formula	C24H21ClN6O4
Molecular Weight	492.92 g/mol
Exact Mass	492.13
IUPAC Name	[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILES	N#Cc1ccncc1-c1ccc(NC(=O)c2cccc(Cl)n2)c(N2C[C@@H](NC(=O)O)C[C@H]2CO)c1
InChI	InChI=1S/C24H21ClN6O4/c25-22-3-1-2-20(29-22)23(33)30-19-5-4-14(18-11-27-7-6-15(18)10-26)8-21(19)31-12-16(28-24(34)35)9-17(31)13-32/h1-8,11,16-17,28,32H,9,12-13H2,(H,30,33)(H,34,35)/t16-,17-/m0/s1
InChIKey	HFPSQSKLWMIYAJ-IRXDYDNUSA-N
XLogP	3.13
TPSA	151.47 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 155172856) is [(3S,5S)-1-[2-[(6-chloropyridine-2-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-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is N#Cc1ccncc1-c1ccc(NC(=O)c2cccc(Cl)n2)c(N2C[C@@H](NC(=O)O)C[C@H]2CO)c1.

What is the InChIKey of [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

The InChIKey is HFPSQSKLWMIYAJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H21ClN6O4/c25-22-3-1-2-20(29-22)23(33)30-19-5-4-14(18-11-27-7-6-15(18)10-26)8-21(19)31-12-16(28-24(34)35)9-17(31)13-32/h1-8,11,16-17,28,32H,9,12-13H2,(H,30,33)(H,34,35)/t16-,17-/m0/s1.

What are the key properties of [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?

[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-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 [(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 155172856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).