(2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid

C41H43ClF3N5O6 — CID 146297235

About (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid

(2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 146297235) has the molecular formula C41H43ClF3N5O6 and a molecular weight of 794.27 g/mol. Its IUPAC name is (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 146297235
• Molecular Formula: C41H43ClF3N5O6
• Molecular Weight: 794.27 g/mol
• Exact Mass: 793.29
• IUPAC Name: (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@H](C)[C@H]4C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H43ClF3N5O6/c1-22-16-17-50(36(22)40(52)53)21-24-18-31(41(43,44)45)39(49-38(24)55-3)56-33-14-12-27-26(6-4-7-28(27)33)29-8-5-9-30(35(29)42)32-13-10-23(37(48-32)54-2)19-46-20-25-11-15-34(51)47-25/h4-10,13,18,22,25,33,36,46H,11-12,14-17,19-21H2,1-3H3,(H,47,51)(H,52,53)/t22-,25-,33-,36-/m0/s1
• InChIKey: NQENYEFPPOXOMT-PKNJSUFRSA-N
• XLogP: 7.23
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.27
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 146297235) is (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@H](C)[C@H]4C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?

The InChIKey is NQENYEFPPOXOMT-PKNJSUFRSA-N. The full InChI is InChI=1S/C41H43ClF3N5O6/c1-22-16-17-50(36(22)40(52)53)21-24-18-31(41(43,44)45)39(49-38(24)55-3)56-33-14-12-27-26(6-4-7-28(27)33)29-8-5-9-30(35(29)42)32-13-10-23(37(48-32)54-2)19-46-20-25-11-15-34(51)47-25/h4-10,13,18,22,25,33,36,46H,11-12,14-17,19-21H2,1-3H3,(H,47,51)(H,52,53)/t22-,25-,33-,36-/m0/s1.

What are the key properties of (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid?

(2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 794.27 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146297235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).