(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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid

C42H45ClF3N5O6 — CID 146297322

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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 146297322) has the molecular formula C42H45ClF3N5O6 and a molecular weight of 808.30 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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid
• PubChem CID: 146297322
• Molecular Formula: C42H45ClF3N5O6
• Molecular Weight: 808.30 g/mol
• Exact Mass: 807.30
• 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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCCC[C@@]4(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H45ClF3N5O6/c1-41(40(53)54)18-4-5-19-51(41)23-25-20-32(42(44,45)46)39(50-38(25)56-3)57-34-16-14-28-27(8-6-9-29(28)34)30-10-7-11-31(36(30)43)33-15-12-24(37(49-33)55-2)21-47-22-26-13-17-35(52)48-26/h6-12,15,20,26,34,47H,4-5,13-14,16-19,21-23H2,1-3H3,(H,48,52)(H,53,54)/t26-,34-,41-/m0/s1
• InChIKey: XGCJUWCMZNBSJA-OMWWZILFSA-N
• XLogP: 7.76
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.30
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid (CID 146297322) 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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCCC[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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid?

The InChIKey is XGCJUWCMZNBSJA-OMWWZILFSA-N. The full InChI is InChI=1S/C42H45ClF3N5O6/c1-41(40(53)54)18-4-5-19-51(41)23-25-20-32(42(44,45)46)39(50-38(25)56-3)57-34-16-14-28-27(8-6-9-29(28)34)30-10-7-11-31(36(30)43)33-15-12-24(37(49-33)55-2)21-47-22-26-13-17-35(52)48-26/h6-12,15,20,26,34,47H,4-5,13-14,16-19,21-23H2,1-3H3,(H,48,52)(H,53,54)/t26-,34-,41-/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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 808.30 g/mol, XLogP of 7.76, 13 rotatable bonds, 3 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]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 146297322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).