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[2.2.1]heptane-6-carboxylic acid

C41H43ClF3N7O5 — CID 146297115

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[2.2.1]heptane-6-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5CC(C(=O)O)C4C5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C41H43ClF3N7O5/c1-56-38-22(17-46-18-23-10-14-34(53)47-23)9-12-31(50-38)28-8-4-7-27(35(28)42)24-5-3-6-26-25(24)11-13-30(26)49-37-36(41(43,44)45)48-32(39(51-37)57-2)20-52-19-21-15-29(40(54)55)33(52)16-21/h3-9,12,21,23,29-30,33,46H,10-11,13-20H2,1-2H3,(H,47,53)(H,49,51)(H,54,55)/t21?,23-,29?,30-,33?/m0/s1
InChIKeyPRFCNJZTINCEGK-LMYFJMAOSA-N
MW806.29 g/mol
LogP6.66
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[2.2.1]heptane-6-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[2.2.1]heptane-6-carboxylic acid (PubChem CID 146297115) has the molecular formula C41H43ClF3N7O5 and a molecular weight of 806.29 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[2.2.1]heptane-6-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[2.2.1]heptane-6-carboxylic acid
PubChem CID146297115
Molecular FormulaC41H43ClF3N7O5
Molecular Weight806.29 g/mol
Exact Mass805.30
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[2.2.1]heptane-6-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5CC(C(=O)O)C4C5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C41H43ClF3N7O5/c1-56-38-22(17-46-18-23-10-14-34(53)47-23)9-12-31(50-38)28-8-4-7-27(35(28)42)24-5-3-6-26-25(24)11-13-30(26)49-37-36(41(43,44)45)48-32(39(51-37)57-2)20-52-19-21-15-29(40(54)55)33(52)16-21/h3-9,12,21,23,29-30,33,46H,10-11,13-20H2,1-2H3,(H,47,53)(H,49,51)(H,54,55)/t21?,23-,29?,30-,33?/m0/s1
InChIKeyPRFCNJZTINCEGK-LMYFJMAOSA-N
XLogP6.66
TPSA150.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.29
LogP ≤ 56.66
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[2.2.1]heptane-6-carboxylic acid with MolForge

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Related Compounds

US10774071, Example A-18
CID 146294651
US10774071, Example A-2
CID 146294660
US10774071, Example A-82
CID 146294670
US10774071, Example A-39
CID 146297105
US10774071, Example A-34
CID 146297106
US10774071, Example A-40
CID 146297107
US10774071, Example A-41
CID 146297108
US10774071, Example A-55
CID 146297109
US10774071, Example A-49
CID 146297110
US10774071, Example A-24
CID 146297111
US10774071, Example A-69
CID 146297112
US10774071, Example A-79
CID 146297114

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[2.2.1]heptane-6-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[2.2.1]heptane-6-carboxylic acid (CID 146297115) 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[2.2.1]heptane-6-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[2.2.1]heptane-6-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[2.2.1]heptane-6-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5CC(C(=O)O)C4C5)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[2.2.1]heptane-6-carboxylic acid?
The InChIKey is PRFCNJZTINCEGK-LMYFJMAOSA-N. The full InChI is InChI=1S/C41H43ClF3N7O5/c1-56-38-22(17-46-18-23-10-14-34(53)47-23)9-12-31(50-38)28-8-4-7-27(35(28)42)24-5-3-6-26-25(24)11-13-30(26)49-37-36(41(43,44)45)48-32(39(51-37)57-2)20-52-19-21-15-29(40(54)55)33(52)16-21/h3-9,12,21,23,29-30,33,46H,10-11,13-20H2,1-2H3,(H,47,53)(H,49,51)(H,54,55)/t21?,23-,29?,30-,33?/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[2.2.1]heptane-6-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[2.2.1]heptane-6-carboxylic acid has a molecular weight of 806.29 g/mol, XLogP of 6.66, 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[2.2.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146297115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).