1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid

C41H43ClF3N3O6 — CID 157247566

About 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid

1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid (PubChem CID 157247566) has the molecular formula C41H43ClF3N3O6 and a molecular weight of 766.26 g/mol. Its IUPAC name is 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid
• PubChem CID: 157247566
• Molecular Formula: C41H43ClF3N3O6
• Molecular Weight: 766.26 g/mol
• Exact Mass: 765.28
• IUPAC Name: 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCCC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
• InChI: InChI=1S/C41H43ClF3N3O6/c1-39(51)20-25(21-39)46-22-24-12-14-32(47-36(24)53-3)30-11-5-10-29(34(30)42)26-8-4-9-28-27(26)13-15-33(28)54-37-31(41(43,44)45)19-23(35(48-37)52-2)7-6-16-40(17-18-40)38(49)50/h4-5,8-12,14,19,25,33,46,51H,6-7,13,15-18,20-22H2,1-3H3,(H,49,50)/t25?,33-,39?/m0/s1
• InChIKey: AVYPUXVJHUBREN-ZTWMNCPNSA-N
• XLogP: 8.76
• TPSA: 123.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.26
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid (CID 157247566) is 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCCC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.

What is the InChIKey of 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid?

The InChIKey is AVYPUXVJHUBREN-ZTWMNCPNSA-N. The full InChI is InChI=1S/C41H43ClF3N3O6/c1-39(51)20-25(21-39)46-22-24-12-14-32(47-36(24)53-3)30-11-5-10-29(34(30)42)26-8-4-9-28-27(26)13-15-33(28)54-37-31(41(43,44)45)19-23(35(48-37)52-2)7-6-16-40(17-18-40)38(49)50/h4-5,8-12,14,19,25,33,46,51H,6-7,13,15-18,20-22H2,1-3H3,(H,49,50)/t25?,33-,39?/m0/s1.

What are the key properties of 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid?

1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 766.26 g/mol, XLogP of 8.76, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157247566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).