N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide

C32H36F2N6O3 — CID 129071392

About N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071392) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
• PubChem CID: 129071392
• Molecular Formula: C32H36F2N6O3
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.28
• IUPAC Name: N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
• SMILES: COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4C)cc3C23CCN(CC(F)F)CC3)cc1
• InChI: InChI=1S/C32H36F2N6O3/c1-19-14-23(37-28-20(2)29(36-18-35-28)38-30(41)22-6-7-22)15-25-27(19)31(42)40(16-21-4-8-24(43-3)9-5-21)32(25)10-12-39(13-11-32)17-26(33)34/h4-5,8-9,14-15,18,22,26H,6-7,10-13,16-17H2,1-3H3,(H2,35,36,37,38,41)
• InChIKey: RXPQNCATBZALRY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (CID 129071392) is N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4C)cc3C23CCN(CC(F)F)CC3)cc1.

What is the InChIKey of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?

The InChIKey is RXPQNCATBZALRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-19-14-23(37-28-20(2)29(36-18-35-28)38-30(41)22-6-7-22)15-25-27(19)31(42)40(16-21-4-8-24(43-3)9-5-21)32(25)10-12-39(13-11-32)17-26(33)34/h4-5,8-9,14-15,18,22,26H,6-7,10-13,16-17H2,1-3H3,(H2,35,36,37,38,41).

What are the key properties of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?

N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 590.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).