4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol

C18H19ClF2N4O — CID 167427188

IUPAC4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNc2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C18H19ClF2N4O/c19-17-7-16(22-8-12-2-5-15(26)6-3-12)14(10-23-17)4-1-13-9-24-25(11-13)18(20)21/h7,9-12,15,18,26H,2-3,5-6,8H2,(H,22,23)
InChIKeyKQCVVTAGFGRIAG-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.69
Rot. Bonds4

About 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol

4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol (PubChem CID 167427188) has the molecular formula C18H19ClF2N4O and a molecular weight of 380.83 g/mol. Its IUPAC name is 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
PubChem CID167427188
Molecular FormulaC18H19ClF2N4O
Molecular Weight380.83 g/mol
Exact Mass380.12
IUPAC Name4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNc2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C18H19ClF2N4O/c19-17-7-16(22-8-12-2-5-15(26)6-3-12)14(10-23-17)4-1-13-9-24-25(11-13)18(20)21/h7,9-12,15,18,26H,2-3,5-6,8H2,(H,22,23)
InChIKeyKQCVVTAGFGRIAG-UHFFFAOYSA-N
XLogP3.69
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.69
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 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol (CID 167427188) is 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol is OC1CCC(CNc2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1.
What is the InChIKey of 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is KQCVVTAGFGRIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O/c19-17-7-16(22-8-12-2-5-15(26)6-3-12)14(10-23-17)4-1-13-9-24-25(11-13)18(20)21/h7,9-12,15,18,26H,2-3,5-6,8H2,(H,22,23).
What are the key properties of 4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
4-[[[2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 380.83 g/mol, XLogP of 3.69, 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-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 167427188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).