6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile

C18H25ClN4O — CID 118267375

IUPAC6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(Cl)nc(N2CCC(N[C@@H]3CCCC[C@H]3O)CC2)c1C#N
InChIInChI=1S/C18H25ClN4O/c1-12-10-17(19)22-18(14(12)11-20)23-8-6-13(7-9-23)21-15-4-2-3-5-16(15)24/h10,13,15-16,21,24H,2-9H2,1H3/t15-,16-/m1/s1
InChIKeyUPPISVOJCNESAP-HZPDHXFCSA-N
MW348.88 g/mol
LogP2.78
Rot. Bonds3

About 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile

6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 118267375) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID118267375
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(Cl)nc(N2CCC(N[C@@H]3CCCC[C@H]3O)CC2)c1C#N
InChIInChI=1S/C18H25ClN4O/c1-12-10-17(19)22-18(14(12)11-20)23-8-6-13(7-9-23)21-15-4-2-3-5-16(15)24/h10,13,15-16,21,24H,2-9H2,1H3/t15-,16-/m1/s1
InChIKeyUPPISVOJCNESAP-HZPDHXFCSA-N
XLogP2.78
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile (CID 118267375) is 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(Cl)nc(N2CCC(N[C@@H]3CCCC[C@H]3O)CC2)c1C#N.
What is the InChIKey of 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is UPPISVOJCNESAP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-12-10-17(19)22-18(14(12)11-20)23-8-6-13(7-9-23)21-15-4-2-3-5-16(15)24/h10,13,15-16,21,24H,2-9H2,1H3/t15-,16-/m1/s1.
What are the key properties of 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?
6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 348.88 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 118267375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).