(3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C41H44ClF3N6O5 — CID 146297190

About (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 146297190) has the molecular formula C41H44ClF3N6O5 and a molecular weight of 793.29 g/mol. Its IUPAC name is (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 146297190
• Molecular Formula: C41H44ClF3N6O5
• Molecular Weight: 793.29 g/mol
• Exact Mass: 792.30
• IUPAC Name: (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CN1CC[C@@](C)(C(=O)O)C1
• InChI: InChI=1S/C41H44ClF3N6O5/c1-40(39(53)54)16-17-51(22-40)21-33-34(55-2)18-32(37(49-33)41(43,44)45)48-30-14-12-26-25(6-4-7-27(26)30)28-8-5-9-29(36(28)42)31-13-10-23(38(50-31)56-3)19-46-20-24-11-15-35(52)47-24/h4-10,13,18,24,30,46,48H,11-12,14-17,19-22H2,1-3H3,(H,47,52)(H,53,54)/t24-,30-,40+/m0/s1
• InChIKey: AGQPKCLGPZUFER-FIVGUBRTSA-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 (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 146297190) is (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CN1CC[C@@](C)(C(=O)O)C1.

What is the InChIKey of (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The InChIKey is AGQPKCLGPZUFER-FIVGUBRTSA-N. The full InChI is InChI=1S/C41H44ClF3N6O5/c1-40(39(53)54)16-17-51(22-40)21-33-34(55-2)18-32(37(49-33)41(43,44)45)48-30-14-12-26-25(6-4-7-27(26)30)28-8-5-9-29(36(28)42)31-13-10-23(38(50-31)56-3)19-46-20-24-11-15-35(52)47-24/h4-10,13,18,24,30,46,48H,11-12,14-17,19-22H2,1-3H3,(H,47,52)(H,53,54)/t24-,30-,40+/m0/s1.

What are the key properties of (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

(3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-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 (3R)-1-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).