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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

C44H41Cl2F3N6O6 — CID 146297246

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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297246) has the molecular formula C44H41Cl2F3N6O6 and a molecular weight of 877.75 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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 146297246
• Molecular Formula: C44H41Cl2F3N6O6
• Molecular Weight: 877.75 g/mol
• Exact Mass: 876.24
• 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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OCc4cncc(Cl)c4)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C44H41Cl2F3N6O6/c1-59-39-25(19-51-22-28-9-13-37(56)53-28)8-11-35(54-39)33-7-3-6-32(38(33)46)29-4-2-5-31-30(29)10-12-36(31)61-41-34(44(47,48)49)17-26(20-52-43(14-15-43)42(57)58)40(55-41)60-23-24-16-27(45)21-50-18-24/h2-8,11,16-18,21,28,36,51-52H,9-10,12-15,19-20,22-23H2,1H3,(H,53,56)(H,57,58)/t28-,36-/m0/s1
• InChIKey: YFTRXEDMIHRPLT-GOOPYHEFSA-N
• XLogP: 8.26
• TPSA: 156.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.75
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 146297246) 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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OCc4cncc(Cl)c4)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?

The InChIKey is YFTRXEDMIHRPLT-GOOPYHEFSA-N. The full InChI is InChI=1S/C44H41Cl2F3N6O6/c1-59-39-25(19-51-22-28-9-13-37(56)53-28)8-11-35(54-39)33-7-3-6-32(38(33)46)29-4-2-5-31-30(29)10-12-36(31)61-41-34(44(47,48)49)17-26(20-52-43(14-15-43)42(57)58)40(55-41)60-23-24-16-27(45)21-50-18-24/h2-8,11,16-18,21,28,36,51-52H,9-10,12-15,19-20,22-23H2,1H3,(H,53,56)(H,57,58)/t28-,36-/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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 877.75 g/mol, XLogP of 8.26, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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]oxy]-2-[(5-chloro-3-pyridinyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).