4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C25H26F5N9O — CID 167426060

About 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426060) has the molecular formula C25H26F5N9O and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167426060
• Molecular Formula: C25H26F5N9O
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCC(Nc2ccnc(-c3nn(C(F)(F)F)cc3Nc3ccnc(-c4cnn(CC(F)F)c4)n3)c2)CC1
• InChI: InChI=1S/C25H26F5N9O/c1-24(40)6-2-16(3-7-24)34-17-4-8-31-18(10-17)22-19(13-39(37-22)25(28,29)30)35-21-5-9-32-23(36-21)15-11-33-38(12-15)14-20(26)27/h4-5,8-13,16,20,40H,2-3,6-7,14H2,1H3,(H,31,34)(H,32,35,36)
• InChIKey: WFEFTGGLGNQZIX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426060) is 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2ccnc(-c3nn(C(F)(F)F)cc3Nc3ccnc(-c4cnn(CC(F)F)c4)n3)c2)CC1.

What is the InChIKey of 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is WFEFTGGLGNQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N9O/c1-24(40)6-2-16(3-7-24)34-17-4-8-31-18(10-17)22-19(13-39(37-22)25(28,29)30)35-21-5-9-32-23(36-21)15-11-33-38(12-15)14-20(26)27/h4-5,8-13,16,20,40H,2-3,6-7,14H2,1H3,(H,31,34)(H,32,35,36).

What are the key properties of 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 563.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).