4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C16H19ClF2N4O — CID 167425812

IUPAC4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C16H19ClF2N4O/c1-16(24)5-2-10(3-6-16)21-12-8-14(17)20-9-13(12)23-7-4-11(22-23)15(18)19/h4,7-10,15,24H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyXJLNIBSBWDGLKU-UHFFFAOYSA-N
MW356.80 g/mol
LogP3.96
Rot. Bonds4

About 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425812) has the molecular formula C16H19ClF2N4O and a molecular weight of 356.80 g/mol. Its IUPAC name is 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167425812
Molecular FormulaC16H19ClF2N4O
Molecular Weight356.80 g/mol
Exact Mass356.12
IUPAC Name4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C16H19ClF2N4O/c1-16(24)5-2-10(3-6-16)21-12-8-14(17)20-9-13(12)23-7-4-11(22-23)15(18)19/h4,7-10,15,24H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyXJLNIBSBWDGLKU-UHFFFAOYSA-N
XLogP3.96
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 53.96
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 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167425812) is 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-n2ccc(C(F)F)n2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is XJLNIBSBWDGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4O/c1-16(24)5-2-10(3-6-16)21-12-8-14(17)20-9-13(12)23-7-4-11(22-23)15(18)19/h4,7-10,15,24H,2-3,5-6H2,1H3,(H,20,21).
What are the key properties of 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 356.80 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).