5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide

C20H21ClN4O2 — CID 129017521

IUPAC5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C#N)nc2)c1Cl
InChIInChI=1S/C20H21ClN4O2/c1-12-19(21)14(8-13-6-7-15(10-22)23-11-13)9-17(24-12)20(27)25-16-4-2-3-5-18(16)26/h6-7,9,11,16,18,26H,2-5,8H2,1H3,(H,25,27)/t16-,18-/m0/s1
InChIKeyJEUCGXYVJWERMX-WMZOPIPTSA-N
MW384.87 g/mol
LogP2.93
Rot. Bonds4

About 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide

5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide (PubChem CID 129017521) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
PubChem CID129017521
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C#N)nc2)c1Cl
InChIInChI=1S/C20H21ClN4O2/c1-12-19(21)14(8-13-6-7-15(10-22)23-11-13)9-17(24-12)20(27)25-16-4-2-3-5-18(16)26/h6-7,9,11,16,18,26H,2-5,8H2,1H3,(H,25,27)/t16-,18-/m0/s1
InChIKeyJEUCGXYVJWERMX-WMZOPIPTSA-N
XLogP2.93
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide (CID 129017521) is 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide is Cc1nc(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C#N)nc2)c1Cl.
What is the InChIKey of 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
The InChIKey is JEUCGXYVJWERMX-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12-19(21)14(8-13-6-7-15(10-22)23-11-13)9-17(24-12)20(27)25-16-4-2-3-5-18(16)26/h6-7,9,11,16,18,26H,2-5,8H2,1H3,(H,25,27)/t16-,18-/m0/s1.
What are the key properties of 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide?
5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(6-cyano-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 129017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).