(2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid

C41H44ClF3N6O5 — CID 146297291

About (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 146297291) has the molecular formula C41H44ClF3N6O5 and a molecular weight of 793.29 g/mol. Its IUPAC name is (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 146297291
• Molecular Formula: C41H44ClF3N6O5
• Molecular Weight: 793.29 g/mol
• Exact Mass: 792.30
• IUPAC Name: (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4C[C@H](C)C[C@H]4C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H44ClF3N6O5/c1-22-16-34(40(53)54)51(20-22)21-24-17-31(41(43,44)45)37(50-39(24)56-3)48-32-14-12-27-26(6-4-7-28(27)32)29-8-5-9-30(36(29)42)33-13-10-23(38(49-33)55-2)18-46-19-25-11-15-35(52)47-25/h4-10,13,17,22,25,32,34,46H,11-12,14-16,18-21H2,1-3H3,(H,47,52)(H,48,50)(H,53,54)/t22-,25+,32+,34+/m1/s1
• InChIKey: XXFCXGNCFFIONV-JAFIGLSBSA-N
• XLogP: 7.26
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.29
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid (CID 146297291) is (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4C[C@H](C)C[C@H]4C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid?

The InChIKey is XXFCXGNCFFIONV-JAFIGLSBSA-N. The full InChI is InChI=1S/C41H44ClF3N6O5/c1-22-16-34(40(53)54)51(20-22)21-24-17-31(41(43,44)45)37(50-39(24)56-3)48-32-14-12-27-26(6-4-7-28(27)32)29-8-5-9-30(36(29)42)33-13-10-23(38(49-33)55-2)18-46-19-25-11-15-35(52)47-25/h4-10,13,17,22,25,32,34,46H,11-12,14-16,18-21H2,1-3H3,(H,47,52)(H,48,50)(H,53,54)/t22-,25+,32+,34+/m1/s1.

What are the key properties of (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid?

(2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 793.29 g/mol, XLogP of 7.26, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146297291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).