N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide

C32H37N5O4 — CID 168852147

About N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 168852147) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 168852147
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CN(C)C(=O)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3c4ccccc4CC34CC4)cc2)CCOCC1
• InChI: InChI=1S/C32H37N5O4/c1-36(2)30(40)32(15-18-41-19-16-32)22-8-10-23(11-9-22)34-29(39)27(35-28(38)25-12-17-33-37(25)3)26-24-7-5-4-6-21(24)20-31(26)13-14-31/h4-12,17,26-27H,13-16,18-20H2,1-3H3,(H,34,39)(H,35,38)/t26?,27-/m0/s1
• InChIKey: AGIKECFUFBOURV-GEVKEYJPSA-N
• XLogP: 3.41
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide (CID 168852147) is N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide is CN(C)C(=O)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3c4ccccc4CC34CC4)cc2)CCOCC1.

What is the InChIKey of N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is AGIKECFUFBOURV-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-36(2)30(40)32(15-18-41-19-16-32)22-8-10-23(11-9-22)34-29(39)27(35-28(38)25-12-17-33-37(25)3)26-24-7-5-4-6-21(24)20-31(26)13-14-31/h4-12,17,26-27H,13-16,18-20H2,1-3H3,(H,34,39)(H,35,38)/t26?,27-/m0/s1.

What are the key properties of N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-[4-(dimethylcarbamoyl)oxan-4-yl]anilino]-2-oxo-1-spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-ylethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 168852147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).