1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid

C43H43ClF3N3O5 — CID 158510653

About 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid

1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 158510653) has the molecular formula C43H43ClF3N3O5 and a molecular weight of 774.28 g/mol. Its IUPAC name is 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 158510653
• Molecular Formula: C43H43ClF3N3O5
• Molecular Weight: 774.28 g/mol
• Exact Mass: 773.28
• IUPAC Name: 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Cc3nc(OC)c(CCC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)C2)C1
• InChI: InChI=1S/C43H43ClF3N3O5/c1-54-38-26(13-16-42(17-18-42)40(52)53)19-34(43(45,46)47)36(49-38)20-25-9-11-31-29(25)5-3-6-30(31)32-7-4-8-33(37(32)44)35-12-10-27(39(48-35)55-2)22-50-23-41(24-50)15-14-28(51)21-41/h3-8,10,12,19,25H,9,11,13-18,20-24H2,1-2H3,(H,52,53)/t25-/m1/s1
• InChIKey: HKZVUFLIOYCJHJ-RUZDIDTESA-N
• XLogP: 9.12
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.28
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid (CID 158510653) is 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Cc3nc(OC)c(CCC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)C2)C1.

What is the InChIKey of 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid?

The InChIKey is HKZVUFLIOYCJHJ-RUZDIDTESA-N. The full InChI is InChI=1S/C43H43ClF3N3O5/c1-54-38-26(13-16-42(17-18-42)40(52)53)19-34(43(45,46)47)36(49-38)20-25-9-11-31-29(25)5-3-6-30(31)32-7-4-8-33(37(32)44)35-12-10-27(39(48-35)55-2)22-50-23-41(24-50)15-14-28(51)21-41/h3-8,10,12,19,25H,9,11,13-18,20-24H2,1-2H3,(H,52,53)/t25-/m1/s1.

What are the key properties of 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid?

1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 774.28 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[[(1R)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).