N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C25H29F2N5O4 — CID 163688655

About N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 163688655) has the molecular formula C25H29F2N5O4 and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 163688655
• Molecular Formula: C25H29F2N5O4
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC3(C)CC3(F)F)C(=O)NC(C#N)CC3CCCNC3=O)cc12
• InChI: InChI=1S/C25H29F2N5O4/c1-24(13-25(24,26)27)11-19(23(35)30-15(12-28)9-14-5-4-8-29-21(14)33)32-22(34)18-10-16-17(31-18)6-3-7-20(16)36-2/h3,6-7,10,14-15,19,31H,4-5,8-9,11,13H2,1-2H3,(H,29,33)(H,30,35)(H,32,34)
• InChIKey: JRCFGQXQBGQDPE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 136.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 163688655) is N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CC3(C)CC3(F)F)C(=O)NC(C#N)CC3CCCNC3=O)cc12.

What is the InChIKey of N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is JRCFGQXQBGQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O4/c1-24(13-25(24,26)27)11-19(23(35)30-15(12-28)9-14-5-4-8-29-21(14)33)32-22(34)18-10-16-17(31-18)6-3-7-20(16)36-2/h3,6-7,10,14-15,19,31H,4-5,8-9,11,13H2,1-2H3,(H,29,33)(H,30,35)(H,32,34).

What are the key properties of N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 163688655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).