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

C39H39ClF3N5O7 — CID 146297526

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

1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297526) has the molecular formula C39H39ClF3N5O7 and a molecular weight of 782.22 g/mol. Its IUPAC name is 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 146297526
• Molecular Formula: C39H39ClF3N5O7
• Molecular Weight: 782.22 g/mol
• Exact Mass: 781.25
• IUPAC Name: 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CC(O)C(=O)N1
• InChI: InChI=1S/C39H39ClF3N5O7/c1-53-34-20(17-44-19-22-16-30(49)33(50)46-22)9-11-29(47-34)27-8-4-7-26(32(27)40)23-5-3-6-25-24(23)10-12-31(25)55-36-28(39(41,42)43)15-21(35(48-36)54-2)18-45-38(13-14-38)37(51)52/h3-9,11,15,22,30-31,44-45,49H,10,12-14,16-19H2,1-2H3,(H,46,50)(H,51,52)/t22-,30?,31-/m0/s1
• InChIKey: PRMRQOHTTITDIO-DQJDVDLMSA-N
• XLogP: 5.61
• TPSA: 164.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.22
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 146297526) is 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CC(O)C(=O)N1.

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

The InChIKey is PRMRQOHTTITDIO-DQJDVDLMSA-N. The full InChI is InChI=1S/C39H39ClF3N5O7/c1-53-34-20(17-44-19-22-16-30(49)33(50)46-22)9-11-29(47-34)27-8-4-7-26(32(27)40)23-5-3-6-25-24(23)10-12-31(25)55-36-28(39(41,42)43)15-21(35(48-36)54-2)18-45-38(13-14-38)37(51)52/h3-9,11,15,22,30-31,44-45,49H,10,12-14,16-19H2,1-2H3,(H,46,50)(H,51,52)/t22-,30?,31-/m0/s1.

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

1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 782.22 g/mol, XLogP of 5.61, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).