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

C17H20ClF3N4O — CID 167425605

IUPAC4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H20ClF3N4O/c1-16(26)5-2-11(3-6-16)23-14-8-15(18)22-9-12(14)13-4-7-25(24-13)10-17(19,20)21/h4,7-9,11,26H,2-3,5-6,10H2,1H3,(H,22,23)
InChIKeyAHCOJMXCWXRZHV-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.27
Rot. Bonds4

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

4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425605) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167425605
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H20ClF3N4O/c1-16(26)5-2-11(3-6-16)23-14-8-15(18)22-9-12(14)13-4-7-25(24-13)10-17(19,20)21/h4,7-9,11,26H,2-3,5-6,10H2,1H3,(H,22,23)
InChIKeyAHCOJMXCWXRZHV-UHFFFAOYSA-N
XLogP4.27
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.27
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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167425605) is 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is AHCOJMXCWXRZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O/c1-16(26)5-2-11(3-6-16)23-14-8-15(18)22-9-12(14)13-4-7-25(24-13)10-17(19,20)21/h4,7-9,11,26H,2-3,5-6,10H2,1H3,(H,22,23).
What are the key properties of 4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 388.82 g/mol, XLogP of 4.27, 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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).