2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol

C20H22ClF3N4O — CID 167426605

IUPAC2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22ClF3N4O/c1-19(2,29)15-5-7-16(8-6-15)27-17-9-18(21)25-11-14(17)4-3-13-10-26-28(12-13)20(22,23)24/h9-12,15-16,29H,5-8H2,1-2H3,(H,25,27)
InChIKeyCJQIZKHMNCKFRW-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.55
Rot. Bonds3

About 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol

2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol (PubChem CID 167426605) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol
PubChem CID167426605
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22ClF3N4O/c1-19(2,29)15-5-7-16(8-6-15)27-17-9-18(21)25-11-14(17)4-3-13-10-26-28(12-13)20(22,23)24/h9-12,15-16,29H,5-8H2,1-2H3,(H,25,27)
InChIKeyCJQIZKHMNCKFRW-UHFFFAOYSA-N
XLogP4.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-cyclopropylcyclohexan-1-ol
CID 167425594
4-[[2-Chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425605
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
CID 167425613
4-[[2-Chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425630
[4-[[2-Chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425635
2-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425656
4-[[2-Chloro-5-[3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425668
cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 167425685
4-[[2-Chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-(difluoromethyl)cyclohexan-1-ol
CID 167425692
[4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425704
trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425710
4-[[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 167425715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol (CID 167426605) is 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol?
The InChIKey is CJQIZKHMNCKFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-19(2,29)15-5-7-16(8-6-15)27-17-9-18(21)25-11-14(17)4-3-13-10-26-28(12-13)20(22,23)24/h9-12,15-16,29H,5-8H2,1-2H3,(H,25,27).
What are the key properties of 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol?
2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol has a molecular weight of 426.87 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 167426605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).