2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

C42H45ClF3N7O5 — CID 146294651

IUPAC2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C42H45ClF3N7O5/c1-57-38-23(19-47-20-24-10-14-34(54)48-24)9-12-32(51-38)30-8-4-7-29(35(30)43)26-5-3-6-28-27(26)11-13-31(28)50-37-36(42(44,45)46)49-33(39(52-37)58-2)21-53-22-41(40(55)56)17-15-25(53)16-18-41/h3-9,12,24-25,31,47H,10-11,13-22H2,1-2H3,(H,48,54)(H,50,52)(H,55,56)/t24-,25?,31-,41?/m0/s1
InChIKeyMTHQOCAESRMHTL-RRDYCJRNSA-N
MW820.31 g/mol
LogP7.19
Rot. Bonds13

About 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 146294651) has the molecular formula C42H45ClF3N7O5 and a molecular weight of 820.31 g/mol. Its IUPAC name is 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID146294651
Molecular FormulaC42H45ClF3N7O5
Molecular Weight820.31 g/mol
Exact Mass819.31
IUPAC Name2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C42H45ClF3N7O5/c1-57-38-23(19-47-20-24-10-14-34(54)48-24)9-12-32(51-38)30-8-4-7-29(35(30)43)26-5-3-6-28-27(26)11-13-31(28)50-37-36(42(44,45)46)49-33(39(52-37)58-2)21-53-22-41(40(55)56)17-15-25(53)16-18-41/h3-9,12,24-25,31,47H,10-11,13-22H2,1-2H3,(H,48,54)(H,50,52)(H,55,56)/t24-,25?,31-,41?/m0/s1
InChIKeyMTHQOCAESRMHTL-RRDYCJRNSA-N
XLogP7.19
TPSA150.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.31
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (CID 146294651) is 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is MTHQOCAESRMHTL-RRDYCJRNSA-N. The full InChI is InChI=1S/C42H45ClF3N7O5/c1-57-38-23(19-47-20-24-10-14-34(54)48-24)9-12-32(51-38)30-8-4-7-29(35(30)43)26-5-3-6-28-27(26)11-13-31(28)50-37-36(42(44,45)46)49-33(39(52-37)58-2)21-53-22-41(40(55)56)17-15-25(53)16-18-41/h3-9,12,24-25,31,47H,10-11,13-22H2,1-2H3,(H,48,54)(H,50,52)(H,55,56)/t24-,25?,31-,41?/m0/s1.
What are the key properties of 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?
2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 820.31 g/mol, XLogP of 7.19, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 146294651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).