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

C17H20ClF3N4O — CID 167426179

IUPAC4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nn(-c2cnc(Cl)cc2NC2CCC(C)(O)CC2)cc1C(F)(F)F
InChIInChI=1S/C17H20ClF3N4O/c1-10-12(17(19,20)21)9-25(24-10)14-8-22-15(18)7-13(14)23-11-3-5-16(2,26)6-4-11/h7-9,11,26H,3-6H2,1-2H3,(H,22,23)
InChIKeySFUMOMBXJHJRBC-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.35
Rot. Bonds3

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

4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426179) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167426179
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nn(-c2cnc(Cl)cc2NC2CCC(C)(O)CC2)cc1C(F)(F)F
InChIInChI=1S/C17H20ClF3N4O/c1-10-12(17(19,20)21)9-25(24-10)14-8-22-15(18)7-13(14)23-11-3-5-16(2,26)6-4-11/h7-9,11,26H,3-6H2,1-2H3,(H,22,23)
InChIKeySFUMOMBXJHJRBC-UHFFFAOYSA-N
XLogP4.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.35
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-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426179) is 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is Cc1nn(-c2cnc(Cl)cc2NC2CCC(C)(O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is SFUMOMBXJHJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O/c1-10-12(17(19,20)21)9-25(24-10)14-8-22-15(18)7-13(14)23-11-3-5-16(2,26)6-4-11/h7-9,11,26H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 388.82 g/mol, XLogP of 4.35, 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-methyl-4-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).