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

C39H42ClF3N6O5 — CID 146297107

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]amino]-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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 146297107) has the molecular formula C39H42ClF3N6O5 and a molecular weight of 767.25 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]amino]-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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 146297107
• Molecular Formula: C39H42ClF3N6O5
• Molecular Weight: 767.25 g/mol
• Exact Mass: 766.29
• 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H42ClF3N6O5/c1-38(2,37(51)52)45-19-22-17-29(39(41,42)43)34(49-36(22)54-4)47-30-15-13-25-24(7-5-8-26(25)30)27-9-6-10-28(33(27)40)31-14-11-21(35(48-31)53-3)18-44-20-23-12-16-32(50)46-23/h5-11,14,17,23,30,44-45H,12-13,15-16,18-20H2,1-4H3,(H,46,50)(H,47,49)(H,51,52)/t23-,30-/m0/s1
• InChIKey: NOLGNAQWKUKBFW-JHOBJCJYSA-N
• XLogP: 6.92
• TPSA: 146.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.25
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
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]amino]-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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 146297107) 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]amino]-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]amino]-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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The InChIKey is NOLGNAQWKUKBFW-JHOBJCJYSA-N. The full InChI is InChI=1S/C39H42ClF3N6O5/c1-38(2,37(51)52)45-19-22-17-29(39(41,42)43)34(49-36(22)54-4)47-30-15-13-25-24(7-5-8-26(25)30)27-9-6-10-28(33(27)40)31-14-11-21(35(48-31)53-3)18-44-20-23-12-16-32(50)46-23/h5-11,14,17,23,30,44-45H,12-13,15-16,18-20H2,1-4H3,(H,46,50)(H,47,49)(H,51,52)/t23-,30-/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]amino]-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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 767.25 g/mol, XLogP of 6.92, 14 rotatable bonds, 5 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]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 146297107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).