3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C32H30F3N7O6 — CID 121455487

IUPAC3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C34CC(C(=O)O)(C3)C4)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C32H30F3N7O6/c1-16-12-48-21(11-42(16)28(44)30-13-31(14-30,15-30)29(45)46)26-40-23(24-25(36)38-7-8-41(24)26)19-4-3-17(9-20(19)47-2)27(43)39-22-10-18(5-6-37-22)32(33,34)35/h3-10,16,21H,11-15H2,1-2H3,(H2,36,38)(H,45,46)(H,37,39,43)/t16-,21+,30?,31?/m0/s1
InChIKeyJVCJEDNVEJHXOA-MTDUBRLKSA-N
MW665.63 g/mol
LogP4.20
Rot. Bonds7

About 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 121455487) has the molecular formula C32H30F3N7O6 and a molecular weight of 665.63 g/mol. Its IUPAC name is 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID121455487
Molecular FormulaC32H30F3N7O6
Molecular Weight665.63 g/mol
Exact Mass665.22
IUPAC Name3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C34CC(C(=O)O)(C3)C4)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C32H30F3N7O6/c1-16-12-48-21(11-42(16)28(44)30-13-31(14-30,15-30)29(45)46)26-40-23(24-25(36)38-7-8-41(24)26)19-4-3-17(9-20(19)47-2)27(43)39-22-10-18(5-6-37-22)32(33,34)35/h3-10,16,21H,11-15H2,1-2H3,(H2,36,38)(H,45,46)(H,37,39,43)/t16-,21+,30?,31?/m0/s1
InChIKeyJVCJEDNVEJHXOA-MTDUBRLKSA-N
XLogP4.20
TPSA174.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Related Compounds

4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455088
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid
CID 121455860
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77107254
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455096
4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145113760
4-[8-amino-3-[(2R)-4-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311530
4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456415
4-[8-amino-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123533163
4-[3-[(3R,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457497
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
1-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]cyclopropane-1-carboxylic acid
CID 121455691
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123206835

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 121455487) is 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)C34CC(C(=O)O)(C3)C4)[C@@H](C)CO2)n2ccnc(N)c12.
What is the InChIKey of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is JVCJEDNVEJHXOA-MTDUBRLKSA-N. The full InChI is InChI=1S/C32H30F3N7O6/c1-16-12-48-21(11-42(16)28(44)30-13-31(14-30,15-30)29(45)46)26-40-23(24-25(36)38-7-8-41(24)26)19-4-3-17(9-20(19)47-2)27(43)39-22-10-18(5-6-37-22)32(33,34)35/h3-10,16,21H,11-15H2,1-2H3,(H2,36,38)(H,45,46)(H,37,39,43)/t16-,21+,30?,31?/m0/s1.
What are the key properties of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 665.63 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 121455487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).