About [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
[1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 139434408) has the molecular formula C24H21ClN6O4
and a molecular weight of 492.92 g/mol. Its IUPAC name is [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid |
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| PubChem CID | 139434408 |
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| Molecular Formula | C24H21ClN6O4 |
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| Molecular Weight | 492.92 g/mol |
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| Exact Mass | 492.13 |
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| IUPAC Name | [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid |
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| SMILES | N#Cc1ccncc1-c1ccc(NC(=O)c2cccc(Cl)n2)c(N2CC(NC(=O)O)CC2CO)c1 |
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| 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) |
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| InChIKey | HFPSQSKLWMIYAJ-UHFFFAOYSA-N |
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| XLogP | 3.13 |
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| TPSA | 151.47 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 139434408) is [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 [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [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(N2CC(NC(=O)O)CC2CO)c1.
What is the InChIKey of [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is HFPSQSKLWMIYAJ-UHFFFAOYSA-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).
What are the key properties of [1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
[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 [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 139434408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).