1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid

C40H39ClF3N7O5 — CID 146297182

About 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid

1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid (PubChem CID 146297182) has the molecular formula C40H39ClF3N7O5 and a molecular weight of 790.24 g/mol. Its IUPAC name is 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid
• PubChem CID: 146297182
• Molecular Formula: C40H39ClF3N7O5
• Molecular Weight: 790.24 g/mol
• Exact Mass: 789.27
• IUPAC Name: 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid
• SMILES: COc1nc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OCC#N)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNC1(C(=O)O)CC1
• InChI: InChI=1S/C40H39ClF3N7O5/c1-55-36-23(20-47-39(14-15-39)38(53)54)18-30(40(42,43)44)35(51-36)49-31-12-10-26-25(4-2-5-27(26)31)28-6-3-7-29(34(28)41)32-11-8-22(37(50-32)56-17-16-45)19-46-21-24-9-13-33(52)48-24/h2-8,11,18,24,31,46-47H,9-10,12-15,17,19-21H2,1H3,(H,48,52)(H,49,51)(H,53,54)/t24-,31-/m0/s1
• InChIKey: JCPCHFIMDGZKRB-DLLPINGYSA-N
• XLogP: 6.57
• TPSA: 170.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.24
LogP ≤ 5	6.57
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-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid (CID 146297182) is 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid is COc1nc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OCC#N)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNC1(C(=O)O)CC1.

What is the InChIKey of 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid?

The InChIKey is JCPCHFIMDGZKRB-DLLPINGYSA-N. The full InChI is InChI=1S/C40H39ClF3N7O5/c1-55-36-23(20-47-39(14-15-39)38(53)54)18-30(40(42,43)44)35(51-36)49-31-12-10-26-25(4-2-5-27(26)31)28-6-3-7-29(34(28)41)32-11-8-22(37(50-32)56-17-16-45)19-46-21-24-9-13-33(52)48-24/h2-8,11,18,24,31,46-47H,9-10,12-15,17,19-21H2,1H3,(H,48,52)(H,49,51)(H,53,54)/t24-,31-/m0/s1.

What are the key properties of 1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid?

1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid has a molecular weight of 790.24 g/mol, XLogP of 6.57, 15 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-[6-(cyanomethoxy)-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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).