1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol

C32H31F9N6O — CID 90873437

About 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol

1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol (PubChem CID 90873437) has the molecular formula C32H31F9N6O and a molecular weight of 686.62 g/mol. Its IUPAC name is 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 90873437
• Molecular Formula: C32H31F9N6O
• Molecular Weight: 686.62 g/mol
• Exact Mass: 686.24
• IUPAC Name: 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1ccc(C(F)(F)F)cc1C(C)O
• InChI: InChI=1S/C32H31F9N6O/c1-4-25-11-26(17-46(25)28-6-5-22(30(33,34)35)10-27(28)18(2)48)47(29-42-12-20(13-43-29)21-14-44-45(3)16-21)15-19-7-23(31(36,37)38)9-24(8-19)32(39,40)41/h5-10,12-14,16,18,25-26,48H,4,11,15,17H2,1-3H3
• InChIKey: JQRBCRMFPUIHGQ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.62
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol (CID 90873437) is 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1ccc(C(F)(F)F)cc1C(C)O.

What is the InChIKey of 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol?

The InChIKey is JQRBCRMFPUIHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F9N6O/c1-4-25-11-26(17-46(25)28-6-5-22(30(33,34)35)10-27(28)18(2)48)47(29-42-12-20(13-43-29)21-14-44-45(3)16-21)15-19-7-23(31(36,37)38)9-24(8-19)32(39,40)41/h5-10,12-14,16,18,25-26,48H,4,11,15,17H2,1-3H3.

What are the key properties of 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol?

1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol has a molecular weight of 686.62 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 90873437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).