7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

C41H43ClF3N7O5 — CID 146297112

About 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 146297112) has the molecular formula C41H43ClF3N7O5 and a molecular weight of 806.29 g/mol. Its IUPAC name is 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 146297112
• Molecular Formula: C41H43ClF3N7O5
• Molecular Weight: 806.29 g/mol
• Exact Mass: 805.30
• IUPAC Name: 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4C5CCC4(C(=O)O)CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H43ClF3N7O5/c1-56-37-22(19-46-20-23-10-14-33(53)47-23)9-12-31(50-37)29-8-4-7-28(34(29)42)25-5-3-6-27-26(25)11-13-30(27)49-36-35(41(43,44)45)48-32(38(51-36)57-2)21-52-24-15-17-40(52,18-16-24)39(54)55/h3-9,12,23-24,30,46H,10-11,13-21H2,1-2H3,(H,47,53)(H,49,51)(H,54,55)/t23-,24?,30-,40?/m0/s1
• InChIKey: WLCQOLQROXHMMX-WMBKFZCDSA-N
• XLogP: 6.94
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.29
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (CID 146297112) is 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4C5CCC4(C(=O)O)CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is WLCQOLQROXHMMX-WMBKFZCDSA-N. The full InChI is InChI=1S/C41H43ClF3N7O5/c1-56-37-22(19-46-20-23-10-14-33(53)47-23)9-12-31(50-37)29-8-4-7-28(34(29)42)25-5-3-6-27-26(25)11-13-30(27)49-36-35(41(43,44)45)48-32(38(51-36)57-2)21-52-24-15-17-40(52,18-16-24)39(54)55/h3-9,12,23-24,30,46H,10-11,13-21H2,1-2H3,(H,47,53)(H,49,51)(H,54,55)/t23-,24?,30-,40?/m0/s1.

What are the key properties of 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 806.29 g/mol, XLogP of 6.94, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146297112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).