trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C17H16ClF3N4O — CID 167426781

IUPACtrans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@H](Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)C1
InChIInChI=1S/C17H16ClF3N4O/c18-16-7-15(24-13-2-1-3-14(26)6-13)12(9-22-16)5-4-11-8-23-25(10-11)17(19,20)21/h7-10,13-14,26H,1-3,6H2,(H,22,24)/t13-,14-/m0/s1
InChIKeyKOSFTTUUOQWSKE-KBPBESRZSA-N
MW384.79 g/mol
LogP3.52
Rot. Bonds2

About trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426781) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167426781
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Nametrans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@H](Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)C1
InChIInChI=1S/C17H16ClF3N4O/c18-16-7-15(24-13-2-1-3-14(26)6-13)12(9-22-16)5-4-11-8-23-25(10-11)17(19,20)21/h7-10,13-14,26H,1-3,6H2,(H,22,24)/t13-,14-/m0/s1
InChIKeyKOSFTTUUOQWSKE-KBPBESRZSA-N
XLogP3.52
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.52
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'}

Analyze trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-3-methylbutan-2-ol
CID 167425750
6-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]bicyclo[2.2.1]heptan-2-ol
CID 167425756

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167426781) is trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@H](Nc2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is KOSFTTUUOQWSKE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c18-16-7-15(24-13-2-1-3-14(26)6-13)12(9-22-16)5-4-11-8-23-25(10-11)17(19,20)21/h7-10,13-14,26H,1-3,6H2,(H,22,24)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 384.79 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).