2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid

C39H41ClF3N5O6 — CID 146297310

About 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid

2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 146297310) has the molecular formula C39H41ClF3N5O6 and a molecular weight of 768.23 g/mol. Its IUPAC name is 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 146297310
• Molecular Formula: C39H41ClF3N5O6
• Molecular Weight: 768.23 g/mol
• Exact Mass: 767.27
• IUPAC Name: 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H41ClF3N5O6/c1-38(2,37(50)51)45-19-22-17-29(39(41,42)43)36(48-35(22)53-4)54-31-15-13-25-24(7-5-8-26(25)31)27-9-6-10-28(33(27)40)30-14-11-21(34(47-30)52-3)18-44-20-23-12-16-32(49)46-23/h5-11,14,17,23,31,44-45H,12-13,15-16,18-20H2,1-4H3,(H,46,49)(H,50,51)/t23-,31-/m0/s1
• InChIKey: CCPMYRNCRLIWTN-FWUCURJTSA-N
• XLogP: 6.89
• TPSA: 143.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.23
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 146297310) is 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The InChIKey is CCPMYRNCRLIWTN-FWUCURJTSA-N. The full InChI is InChI=1S/C39H41ClF3N5O6/c1-38(2,37(50)51)45-19-22-17-29(39(41,42)43)36(48-35(22)53-4)54-31-15-13-25-24(7-5-8-26(25)31)27-9-6-10-28(33(27)40)30-14-11-21(34(47-30)52-3)18-44-20-23-12-16-32(49)46-23/h5-11,14,17,23,31,44-45H,12-13,15-16,18-20H2,1-4H3,(H,46,49)(H,50,51)/t23-,31-/m0/s1.

What are the key properties of 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?

2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 768.23 g/mol, XLogP of 6.89, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 146297310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).