1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide

C39H47F2N7O4 — CID 146612927

About 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide

1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 146612927) has the molecular formula C39H47F2N7O4 and a molecular weight of 715.85 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide
• PubChem CID: 146612927
• Molecular Formula: C39H47F2N7O4
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.37
• IUPAC Name: 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide
• SMILES: CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@H](C(=O)Nc2ccccn2)C3)Cc2ccccc2CNC)CCN(C(=O)N2CCC(F)(F)C2)CC1
• InChI: InChI=1S/C39H47F2N7O4/c1-3-38(13-17-46(18-14-38)37(52)47-19-15-39(40,41)26-47)36(51)48(24-29-9-5-4-8-28(29)23-42-2)25-34(49)44-32-12-11-27-20-31(21-30(27)22-32)35(50)45-33-10-6-7-16-43-33/h4-12,16,22,31,42H,3,13-15,17-21,23-26H2,1-2H3,(H,44,49)(H,43,45,50)/t31-/m1/s1
• InChIKey: FWCHAQGXMGOKFB-WJOKGBTCSA-N
• XLogP: 5.07
• TPSA: 126.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide (CID 146612927) is 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide is CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@H](C(=O)Nc2ccccn2)C3)Cc2ccccc2CNC)CCN(C(=O)N2CCC(F)(F)C2)CC1.

What is the InChIKey of 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide?

The InChIKey is FWCHAQGXMGOKFB-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H47F2N7O4/c1-3-38(13-17-46(18-14-38)37(52)47-19-15-39(40,41)26-47)36(51)48(24-29-9-5-4-8-28(29)23-42-2)25-34(49)44-32-12-11-27-20-31(21-30(27)22-32)35(50)45-33-10-6-7-16-43-33/h4-12,16,22,31,42H,3,13-15,17-21,23-26H2,1-2H3,(H,44,49)(H,43,45,50)/t31-/m1/s1.

What are the key properties of 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide?

1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 715.85 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluoropyrrolidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 146612927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).