[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

C19H22ClF3N2O2 — CID 167426734

IUPAC[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#C[C@H]2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C19H22ClF3N2O2/c20-17-9-16(25-15-5-1-12(11-26)2-6-15)14(10-24-17)4-3-13-7-8-27-18(13)19(21,22)23/h9-10,12-13,15,18,26H,1-2,5-8,11H2,(H,24,25)/t12?,13-,15?,18+/m0/s1
InChIKeyVFXCPJSBQLJEHZ-CMELMNOASA-N
MW402.84 g/mol
LogP4.02
Rot. Bonds3

About [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426734) has the molecular formula C19H22ClF3N2O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167426734
Molecular FormulaC19H22ClF3N2O2
Molecular Weight402.84 g/mol
Exact Mass402.13
IUPAC Name[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#C[C@H]2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C19H22ClF3N2O2/c20-17-9-16(25-15-5-1-12(11-26)2-6-15)14(10-24-17)4-3-13-7-8-27-18(13)19(21,22)23/h9-10,12-13,15,18,26H,1-2,5-8,11H2,(H,24,25)/t12?,13-,15?,18+/m0/s1
InChIKeyVFXCPJSBQLJEHZ-CMELMNOASA-N
XLogP4.02
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[6-Chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone
CID 167425495
[4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425704
[4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425770
[4-[[2-Chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426166
[4-[[2-Chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426171
[4-[[2-Chloro-5-(6-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167426333
2-[4-[[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]propan-2-ol
CID 167426605
[4-[[2-Chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426629
[4-[[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426636
1-[3-[2-[6-Chloro-4-[(4-hydroxycyclohexyl)methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426655
4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426720
trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426725

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426734) is [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is OCC1CCC(Nc2cc(Cl)ncc2C#C[C@H]2CCO[C@H]2C(F)(F)F)CC1.
What is the InChIKey of [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is VFXCPJSBQLJEHZ-CMELMNOASA-N. The full InChI is InChI=1S/C19H22ClF3N2O2/c20-17-9-16(25-15-5-1-12(11-26)2-6-15)14(10-24-17)4-3-13-7-8-27-18(13)19(21,22)23/h9-10,12-13,15,18,26H,1-2,5-8,11H2,(H,24,25)/t12?,13-,15?,18+/m0/s1.
What are the key properties of [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 402.84 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167426734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).