N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

C25H29F2N5O3 — CID 166893379

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166893379) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166893379
• Molecular Formula: C25H29F2N5O3
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.22
• IUPAC Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCC(F)(F)CC1)NC(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C25H29F2N5O3/c26-25(27)8-5-15(6-9-25)11-20(23(34)30-18(14-28)12-17-7-10-29-22(17)33)32-24(35)21-13-16-3-1-2-4-19(16)31-21/h1-4,13,15,17-18,20,31H,5-12H2,(H,29,33)(H,30,34)(H,32,35)/t17-,18-,20-/m0/s1
• InChIKey: RYHNRSASDCYNCM-BJLQDIEVSA-N
• XLogP: 3.02
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 166893379) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide is N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCC(F)(F)CC1)NC(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is RYHNRSASDCYNCM-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c26-25(27)8-5-15(6-9-25)11-20(23(34)30-18(14-28)12-17-7-10-29-22(17)33)32-24(35)21-13-16-3-1-2-4-19(16)31-21/h1-4,13,15,17-18,20,31H,5-12H2,(H,29,33)(H,30,34)(H,32,35)/t17-,18-,20-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166893379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).