1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol

C24H28F4N8O2 — CID 167426076

About 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol

1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol (PubChem CID 167426076) has the molecular formula C24H28F4N8O2 and a molecular weight of 536.53 g/mol. Its IUPAC name is 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol
• PubChem CID: 167426076
• Molecular Formula: C24H28F4N8O2
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(N4CC(O)C(F)(F)C4)n3)ncc2-c2ccn(C(F)F)n2)CC1
• InChI: InChI=1S/C24H28F4N8O2/c1-23(38)6-2-14(3-7-23)31-17-10-20(30-11-15(17)16-5-9-36(34-16)21(25)26)32-19-4-8-29-22(33-19)35-12-18(37)24(27,28)13-35/h4-5,8-11,14,18,21,37-38H,2-3,6-7,12-13H2,1H3,(H2,29,30,31,32,33)
• InChIKey: YTCWANACYCLPRA-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 124.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol?

The IUPAC name of 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol (CID 167426076) is 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol.

What is the SMILES notation for 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol?

The canonical SMILES for 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol is CC1(O)CCC(Nc2cc(Nc3ccnc(N4CC(O)C(F)(F)C4)n3)ncc2-c2ccn(C(F)F)n2)CC1.

What is the InChIKey of 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol?

The InChIKey is YTCWANACYCLPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N8O2/c1-23(38)6-2-14(3-7-23)31-17-10-20(30-11-15(17)16-5-9-36(34-16)21(25)26)32-19-4-8-29-22(33-19)35-12-18(37)24(27,28)13-35/h4-5,8-11,14,18,21,37-38H,2-3,6-7,12-13H2,1H3,(H2,29,30,31,32,33).

What are the key properties of 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol?

1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol has a molecular weight of 536.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-pyridinyl]amino]pyrimidin-2-yl]-4,4-difluoropyrrolidin-3-ol is sourced from PubChem (CID 167426076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).