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

C16H18ClF3N4O — CID 167425668

IUPAC4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18ClF3N4O/c1-15(25)5-2-10(3-6-15)22-11-8-14(17)21-9-12(11)24-7-4-13(23-24)16(18,19)20/h4,7-10,25H,2-3,5-6H2,1H3,(H,21,22)
InChIKeyYQBRCGSQQHLUHQ-UHFFFAOYSA-N
MW374.79 g/mol
LogP4.05
Rot. Bonds3

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

4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425668) has the molecular formula C16H18ClF3N4O and a molecular weight of 374.79 g/mol. Its IUPAC name is 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167425668
Molecular FormulaC16H18ClF3N4O
Molecular Weight374.79 g/mol
Exact Mass374.11
IUPAC Name4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18ClF3N4O/c1-15(25)5-2-10(3-6-15)22-11-8-14(17)21-9-12(11)24-7-4-13(23-24)16(18,19)20/h4,7-10,25H,2-3,5-6H2,1H3,(H,21,22)
InChIKeyYQBRCGSQQHLUHQ-UHFFFAOYSA-N
XLogP4.05
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.05
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-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167425668) is 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is YQBRCGSQQHLUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O/c1-15(25)5-2-10(3-6-15)22-11-8-14(17)21-9-12(11)24-7-4-13(23-24)16(18,19)20/h4,7-10,25H,2-3,5-6H2,1H3,(H,21,22).
What are the key properties of 4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 374.79 g/mol, XLogP of 4.05, 3 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-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).