(2S)-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]-2-methylpyrrolidine-2-carboxylic acid

C41H44ClF3N6O5 — CID 146297105

About (2S)-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]-2-methylpyrrolidine-2-carboxylic acid

(2S)-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]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 146297105) has the molecular formula C41H44ClF3N6O5 and a molecular weight of 793.29 g/mol. Its IUPAC name is (2S)-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]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-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]-2-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 146297105
• Molecular Formula: C41H44ClF3N6O5
• Molecular Weight: 793.29 g/mol
• Exact Mass: 792.30
• IUPAC Name: (2S)-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]-2-methylpyrrolidine-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CCC[C@@]4(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H44ClF3N6O5/c1-40(39(53)54)17-6-18-51(40)22-24-19-31(41(43,44)45)36(50-38(24)56-3)48-32-15-13-27-26(7-4-8-28(27)32)29-9-5-10-30(35(29)42)33-14-11-23(37(49-33)55-2)20-46-21-25-12-16-34(52)47-25/h4-5,7-11,14,19,25,32,46H,6,12-13,15-18,20-22H2,1-3H3,(H,47,52)(H,48,50)(H,53,54)/t25-,32-,40-/m0/s1
• InChIKey: FQDOVFMREAEUGN-CBFOMCBDSA-N
• XLogP: 7.41
• 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	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-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]-2-methylpyrrolidine-2-carboxylic acid (CID 146297105) is (2S)-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]-2-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-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]-2-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-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]-2-methylpyrrolidine-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CCC[C@@]4(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (2S)-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]-2-methylpyrrolidine-2-carboxylic acid?

The InChIKey is FQDOVFMREAEUGN-CBFOMCBDSA-N. The full InChI is InChI=1S/C41H44ClF3N6O5/c1-40(39(53)54)17-6-18-51(40)22-24-19-31(41(43,44)45)36(50-38(24)56-3)48-32-15-13-27-26(7-4-8-28(27)32)29-9-5-10-30(35(29)42)33-14-11-23(37(49-33)55-2)20-46-21-25-12-16-34(52)47-25/h4-5,7-11,14,19,25,32,46H,6,12-13,15-18,20-22H2,1-3H3,(H,47,52)(H,48,50)(H,53,54)/t25-,32-,40-/m0/s1.

What are the key properties of (2S)-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]-2-methylpyrrolidine-2-carboxylic acid?

(2S)-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]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 793.29 g/mol, XLogP of 7.41, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146297105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).