(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]pyrrolidine-3-carboxylic acid

C40H42ClF3N6O5 — CID 146297261

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]pyrrolidine-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]pyrrolidine-3-carboxylic acid (PubChem CID 146297261) has the molecular formula C40H42ClF3N6O5 and a molecular weight of 779.26 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]pyrrolidine-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]pyrrolidine-3-carboxylic acid
• PubChem CID: 146297261
• Molecular Formula: C40H42ClF3N6O5
• Molecular Weight: 779.26 g/mol
• Exact Mass: 778.29
• 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]pyrrolidine-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@@H](C(=O)O)C1
• InChI: InChI=1S/C40H42ClF3N6O5/c1-54-34-17-32(37(40(42,43)44)48-33(34)21-50-16-15-23(20-50)39(52)53)47-30-13-11-26-25(5-3-6-27(26)30)28-7-4-8-29(36(28)41)31-12-9-22(38(49-31)55-2)18-45-19-24-10-14-35(51)46-24/h3-9,12,17,23-24,30,45,47H,10-11,13-16,18-21H2,1-2H3,(H,46,51)(H,52,53)/t23-,24+,30+/m1/s1
• InChIKey: YCGKZRXRTXDWSZ-QEGDFHJFSA-N
• XLogP: 6.87
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.26
LogP ≤ 5	6.87
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]pyrrolidine-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]pyrrolidine-3-carboxylic acid (CID 146297261) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-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@@H](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]pyrrolidine-3-carboxylic acid?

The InChIKey is YCGKZRXRTXDWSZ-QEGDFHJFSA-N. The full InChI is InChI=1S/C40H42ClF3N6O5/c1-54-34-17-32(37(40(42,43)44)48-33(34)21-50-16-15-23(20-50)39(52)53)47-30-13-11-26-25(5-3-6-27(26)30)28-7-4-8-29(36(28)41)31-12-9-22(38(49-31)55-2)18-45-19-24-10-14-35(51)46-24/h3-9,12,17,23-24,30,45,47H,10-11,13-16,18-21H2,1-2H3,(H,46,51)(H,52,53)/t23-,24+,30+/m1/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]pyrrolidine-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]pyrrolidine-3-carboxylic acid has a molecular weight of 779.26 g/mol, XLogP of 6.87, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).