N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide

C23H26F2N4O4 — CID 167075610

About N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide

N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide (PubChem CID 167075610) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 167075610
• Molecular Formula: C23H26F2N4O4
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.19
• IUPAC Name: N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
• SMILES: CC(C)CC(C(=O)N1CC(C=O)CC1C#N)N(C)C(=O)c1cc2c(OC(F)F)cccc2[nH]1
• InChI: InChI=1S/C23H26F2N4O4/c1-13(2)7-19(22(32)29-11-14(12-30)8-15(29)10-26)28(3)21(31)18-9-16-17(27-18)5-4-6-20(16)33-23(24)25/h4-6,9,12-15,19,23,27H,7-8,11H2,1-3H3
• InChIKey: DHLFCUXVWYYYSL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 106.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide (CID 167075610) is N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide is CC(C)CC(C(=O)N1CC(C=O)CC1C#N)N(C)C(=O)c1cc2c(OC(F)F)cccc2[nH]1.

What is the InChIKey of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide?

The InChIKey is DHLFCUXVWYYYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-13(2)7-19(22(32)29-11-14(12-30)8-15(29)10-26)28(3)21(31)18-9-16-17(27-18)5-4-6-20(16)33-23(24)25/h4-6,9,12-15,19,23,27H,7-8,11H2,1-3H3.

What are the key properties of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide?

N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167075610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).