1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C28H31F3N6O — CID 163748364

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 163748364) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
• PubChem CID: 163748364
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
• SMILES: O=C(Cc1cccc(C(F)(F)F)c1)CC12CCC(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)(C1)C2
• InChI: InChI=1S/C28H31F3N6O/c29-28(30,31)20-7-3-4-18(12-20)13-21(38)15-26-9-10-27(16-26,17-26)35-25-32-11-8-23(34-25)33-24-14-22(36-37-24)19-5-1-2-6-19/h3-4,7-8,11-12,14,19H,1-2,5-6,9-10,13,15-17H2,(H3,32,33,34,35,36,37)
• InChIKey: ZUASIPYIPDQVNU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?

The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 163748364) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?

The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1cccc(C(F)(F)F)c1)CC12CCC(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)(C1)C2.

What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?

The InChIKey is ZUASIPYIPDQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c29-28(30,31)20-7-3-4-18(12-20)13-21(38)15-26-9-10-27(16-26,17-26)35-25-32-11-8-23(34-25)33-24-14-22(36-37-24)19-5-1-2-6-19/h3-4,7-8,11-12,14,19H,1-2,5-6,9-10,13,15-17H2,(H3,32,33,34,35,36,37).

What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 524.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-bicyclo[2.1.1]hexanyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 163748364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).