N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C29H33F2N5O6 — CID 162695474

About N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695474) has the molecular formula C29H33F2N5O6 and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 162695474
• Molecular Formula: C29H33F2N5O6
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NC3CC3)CC4(F)F)cc12
• InChI: InChI=1S/C29H33F2N5O6/c1-42-22-6-2-5-18-17(22)11-20(34-18)27(41)36-14-28(13-29(28,30)31)12-21(36)25(39)35-19(10-15-4-3-9-32-24(15)38)23(37)26(40)33-16-7-8-16/h2,5-6,11,15-16,19,21,34H,3-4,7-10,12-14H2,1H3,(H,32,38)(H,33,40)(H,35,39)
• InChIKey: QPMCPMRIIWDCPK-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695474) is N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NC3CC3)CC4(F)F)cc12.

What is the InChIKey of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is QPMCPMRIIWDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O6/c1-42-22-6-2-5-18-17(22)11-20(34-18)27(41)36-14-28(13-29(28,30)31)12-21(36)25(39)35-19(10-15-4-3-9-32-24(15)38)23(37)26(40)33-16-7-8-16/h2,5-6,11,15-16,19,21,34H,3-4,7-10,12-14H2,1H3,(H,32,38)(H,33,40)(H,35,39).

What are the key properties of N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 585.61 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).