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

C19H19ClF2N4O — CID 167426557

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

4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426557) has the molecular formula C19H19ClF2N4O and a molecular weight of 392.84 g/mol. Its IUPAC name is 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
• PubChem CID: 167426557
• Molecular Formula: C19H19ClF2N4O
• Molecular Weight: 392.84 g/mol
• Exact Mass: 392.12
• IUPAC Name: 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C3CC3(F)F)c2)CC1
• InChI: InChI=1S/C19H19ClF2N4O/c20-18-7-16(25-14-3-5-15(27)6-4-14)13(10-23-18)2-1-12-9-24-26(11-12)17-8-19(17,21)22/h7,9-11,14-15,17,27H,3-6,8H2,(H,23,25)
• InChIKey: JSBVMGSFNCBTTI-UHFFFAOYSA-N
• XLogP: 3.63
• 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	392.84
LogP ≤ 5	3.63
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 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167426557) is 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C3CC3(F)F)c2)CC1.

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

The InChIKey is JSBVMGSFNCBTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O/c20-18-7-16(25-14-3-5-15(27)6-4-14)13(10-23-18)2-1-12-9-24-26(11-12)17-8-19(17,21)22/h7,9-11,14-15,17,27H,3-6,8H2,(H,23,25).

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

4-[[2-chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 392.84 g/mol, XLogP of 3.63, 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-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).