N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H27F2N5O4 — CID 166936634

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166936634) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166936634
• Molecular Formula: C25H27F2N5O4
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: N#CC(CC1CCNC1=O)NC(=O)C1C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
• InChI: InChI=1S/C25H27F2N5O4/c26-25(27)36-20-6-2-5-18-17(20)10-19(31-18)24(35)32-12-14-3-1-4-16(14)21(32)23(34)30-15(11-28)9-13-7-8-29-22(13)33/h2,5-6,10,13-16,21,25,31H,1,3-4,7-9,12H2,(H,29,33)(H,30,34)
• InChIKey: AFIGPZIBKOZOTH-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166936634) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is N#CC(CC1CCNC1=O)NC(=O)C1C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.

What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is AFIGPZIBKOZOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c26-25(27)36-20-6-2-5-18-17(20)10-19(31-18)24(35)32-12-14-3-1-4-16(14)21(32)23(34)30-15(11-28)9-13-7-8-29-22(13)33/h2,5-6,10,13-16,21,25,31H,1,3-4,7-9,12H2,(H,29,33)(H,30,34).

What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166936634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).