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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid

C42H46ClF3N6O5 — CID 146297114

About 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid

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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid (PubChem CID 146297114) has the molecular formula C42H46ClF3N6O5 and a molecular weight of 807.31 g/mol. Its IUPAC name is 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid
• PubChem CID: 146297114
• Molecular Formula: C42H46ClF3N6O5
• Molecular Weight: 807.31 g/mol
• Exact Mass: 806.32
• IUPAC Name: 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid
• SMILES: CCC1C(C(=O)O)CCN1Cc1cc(C(F)(F)F)c(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)nc1OC
• InChI: InChI=1S/C42H46ClF3N6O5/c1-4-35-31(41(54)55)17-18-52(35)22-24-19-32(42(44,45)46)38(51-40(24)57-3)49-33-15-13-27-26(7-5-8-28(27)33)29-9-6-10-30(37(29)43)34-14-11-23(39(50-34)56-2)20-47-21-25-12-16-36(53)48-25/h5-11,14,19,25,31,33,35,47H,4,12-13,15-18,20-22H2,1-3H3,(H,48,53)(H,49,51)(H,54,55)/t25-,31?,33-,35?/m0/s1
• InChIKey: HHQTZDXCVDKJSM-AKYRTVNMSA-N
• XLogP: 7.65
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.31
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid?

The IUPAC name of 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid (CID 146297114) is 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid is CCC1C(C(=O)O)CCN1Cc1cc(C(F)(F)F)c(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)nc1OC.

What is the InChIKey of 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid?

The InChIKey is HHQTZDXCVDKJSM-AKYRTVNMSA-N. The full InChI is InChI=1S/C42H46ClF3N6O5/c1-4-35-31(41(54)55)17-18-52(35)22-24-19-32(42(44,45)46)38(51-40(24)57-3)49-33-15-13-27-26(7-5-8-28(27)33)29-9-6-10-30(37(29)43)34-14-11-23(39(50-34)56-2)20-47-21-25-12-16-36(53)48-25/h5-11,14,19,25,31,33,35,47H,4,12-13,15-18,20-22H2,1-3H3,(H,48,53)(H,49,51)(H,54,55)/t25-,31?,33-,35?/m0/s1.

What are the key properties of 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid?

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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 807.31 g/mol, XLogP of 7.65, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).