3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid

C39H40ClF4N5O6 — CID 146297189

About 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid

3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid (PubChem CID 146297189) has the molecular formula C39H40ClF4N5O6 and a molecular weight of 786.22 g/mol. Its IUPAC name is 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid
• PubChem CID: 146297189
• Molecular Formula: C39H40ClF4N5O6
• Molecular Weight: 786.22 g/mol
• Exact Mass: 785.26
• IUPAC Name: 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid
• SMILES: COc1nc(-c2cccc(-c3cc(F)cc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H40ClF4N5O6/c1-49(14-13-34(51)52)20-22-15-30(39(42,43)44)38(48-37(22)54-3)55-32-11-9-25-28(16-23(41)17-29(25)32)26-5-4-6-27(35(26)40)31-10-7-21(36(47-31)53-2)18-45-19-24-8-12-33(50)46-24/h4-7,10,15-17,24,32,45H,8-9,11-14,18-20H2,1-3H3,(H,46,50)(H,51,52)/t24-,32-/m0/s1
• InChIKey: ABMSXEMEVQDSBT-BNHRFMORSA-N
• XLogP: 6.98
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.22
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid?

The IUPAC name of 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid (CID 146297189) is 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid.

What is the SMILES notation for 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid?

The canonical SMILES for 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid is COc1nc(-c2cccc(-c3cc(F)cc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid?

The InChIKey is ABMSXEMEVQDSBT-BNHRFMORSA-N. The full InChI is InChI=1S/C39H40ClF4N5O6/c1-49(14-13-34(51)52)20-22-15-30(39(42,43)44)38(48-37(22)54-3)55-32-11-9-25-28(16-23(41)17-29(25)32)26-5-4-6-27(35(26)40)31-10-7-21(36(47-31)53-2)18-45-19-24-8-12-33(50)46-24/h4-7,10,15-17,24,32,45H,8-9,11-14,18-20H2,1-3H3,(H,46,50)(H,51,52)/t24-,32-/m0/s1.

What are the key properties of 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid?

3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid has a molecular weight of 786.22 g/mol, XLogP of 6.98, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 146297189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).