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

C18H18ClF3N4O — CID 167426636

IUPAC[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-17-7-16(25-15-5-2-12(11-27)3-6-15)14(9-23-17)4-1-13-8-24-26(10-13)18(20,21)22/h7-10,12,15,27H,2-3,5-6,11H2,(H,23,25)
InChIKeyGGPHYCPZPPFTGB-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.77
Rot. Bonds3

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

[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426636) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167426636
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-17-7-16(25-15-5-2-12(11-27)3-6-15)14(9-23-17)4-1-13-8-24-26(10-13)18(20,21)22/h7-10,12,15,27H,2-3,5-6,11H2,(H,23,25)
InChIKeyGGPHYCPZPPFTGB-UHFFFAOYSA-N
XLogP3.77
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426636) is [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is OCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is GGPHYCPZPPFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-17-7-16(25-15-5-2-12(11-27)3-6-15)14(9-23-17)4-1-13-8-24-26(10-13)18(20,21)22/h7-10,12,15,27H,2-3,5-6,11H2,(H,23,25).
What are the key properties of [4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[4-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 398.82 g/mol, XLogP of 3.77, 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-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167426636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).