1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid

C40H40ClF3N4O6 — CID 146297185

About 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid

1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297185) has the molecular formula C40H40ClF3N4O6 and a molecular weight of 765.23 g/mol. Its IUPAC name is 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 146297185
• Molecular Formula: C40H40ClF3N4O6
• Molecular Weight: 765.23 g/mol
• Exact Mass: 764.26
• IUPAC Name: 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNC1(C(=O)O)CC1
• InChI: InChI=1S/C40H40ClF3N4O6/c1-52-33-18-34(30(40(42,43)44)17-23(33)20-46-39(15-16-39)38(50)51)54-32-13-11-26-25(5-3-6-27(26)32)28-7-4-8-29(36(28)41)31-12-9-22(37(48-31)53-2)19-45-21-24-10-14-35(49)47-24/h3-9,12,17-18,24,32,45-46H,10-11,13-16,19-21H2,1-2H3,(H,47,49)(H,50,51)/t24-,32-/m0/s1
• InChIKey: NMAHTHFBMHXIGJ-BNHRFMORSA-N
• XLogP: 7.25
• TPSA: 131.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.23
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid (CID 146297185) is 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid is COc1cc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNC1(C(=O)O)CC1.

What is the InChIKey of 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid?

The InChIKey is NMAHTHFBMHXIGJ-BNHRFMORSA-N. The full InChI is InChI=1S/C40H40ClF3N4O6/c1-52-33-18-34(30(40(42,43)44)17-23(33)20-46-39(15-16-39)38(50)51)54-32-13-11-26-25(5-3-6-27(26)32)28-7-4-8-29(36(28)41)31-12-9-22(37(48-31)53-2)19-45-21-24-10-14-35(49)47-24/h3-9,12,17-18,24,32,45-46H,10-11,13-16,19-21H2,1-2H3,(H,47,49)(H,50,51)/t24-,32-/m0/s1.

What are the key properties of 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid?

1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 765.23 g/mol, XLogP of 7.25, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[(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)phenyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).