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

C18H18ClF3N4O — CID 167426725

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

trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426725) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
• PubChem CID: 167426725
• Molecular Formula: C18H18ClF3N4O
• Molecular Weight: 398.82 g/mol
• Exact Mass: 398.11
• IUPAC Name: trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
• SMILES: O[C@H]1CCC[C@H](Nc2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)C1
• InChI: InChI=1S/C18H18ClF3N4O/c19-17-7-16(25-14-2-1-3-15(27)6-14)13(9-23-17)5-4-12-8-24-26(10-12)11-18(20,21)22/h7-10,14-15,27H,1-3,6,11H2,(H,23,25)/t14-,15-/m0/s1
• InChIKey: KUEXHDIXYHPINT-GJZGRUSLSA-N
• XLogP: 3.61
• TPSA: 62.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.82
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The IUPAC name of 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) is trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@H](Nc2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)C1.

What is the InChIKey of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The InChIKey is KUEXHDIXYHPINT-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-17-7-16(25-14-2-1-3-15(27)6-14)13(9-23-17)5-4-12-8-24-26(10-12)11-18(20,21)22/h7-10,14-15,27H,1-3,6,11H2,(H,23,25)/t14-,15-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 398.82 g/mol, XLogP of 3.61, 3 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-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).