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

C41H43ClF3N5O5 — CID 146297186

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

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 146297186) has the molecular formula C41H43ClF3N5O5 and a molecular weight of 778.27 g/mol. Its IUPAC name is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 146297186
• Molecular Formula: C41H43ClF3N5O5
• Molecular Weight: 778.27 g/mol
• Exact Mass: 777.29
• IUPAC Name: (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H43ClF3N5O5/c1-54-35-18-23(9-10-24(35)19-46-20-27-11-14-36(51)47-27)28-5-3-8-32(37(28)42)29-6-4-7-31-30(29)12-13-34(31)48-38-33(41(43,44)45)17-26(39(49-38)55-2)22-50-16-15-25(21-50)40(52)53/h3-10,17-18,25,27,34,46H,11-16,19-22H2,1-2H3,(H,47,51)(H,48,49)(H,52,53)/t25-,27+,34+/m1/s1
• InChIKey: WTXVFPSSGNOKGR-YYHMWZIHSA-N
• XLogP: 7.48
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.27
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 146297186) is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is WTXVFPSSGNOKGR-YYHMWZIHSA-N. The full InChI is InChI=1S/C41H43ClF3N5O5/c1-54-35-18-23(9-10-24(35)19-46-20-27-11-14-36(51)47-27)28-5-3-8-32(37(28)42)29-6-4-7-31-30(29)12-13-34(31)48-38-33(41(43,44)45)17-26(39(49-38)55-2)22-50-16-15-25(21-50)40(52)53/h3-10,17-18,25,27,34,46H,11-16,19-22H2,1-2H3,(H,47,51)(H,48,49)(H,52,53)/t25-,27+,34+/m1/s1.

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

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 778.27 g/mol, XLogP of 7.48, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).