[4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol

C30H32F5N7O2 — CID 162576056

IUPAC[4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol
SMILESCCOc1cc(C(O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@H]3N(CCCC3(F)F)C2)n2ccnc(N)c12
InChIInChI=1S/C30H32F5N7O2/c1-2-44-21-14-17(28(43)39-23-15-19(8-10-37-23)30(33,34)35)4-6-20(21)24-25-26(36)38-11-13-42(25)27(40-24)18-5-7-22-29(31,32)9-3-12-41(22)16-18/h4,6,8,10-11,13-15,18,22,28,43H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39)/t18-,22+,28?/m0/s1
InChIKeyNZABLSSVFUVQAN-IIQLLYIFSA-N
MW617.62 g/mol
LogP5.87
Rot. Bonds7

About [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol

[4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol (PubChem CID 162576056) has the molecular formula C30H32F5N7O2 and a molecular weight of 617.62 g/mol. Its IUPAC name is [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol.

Molecular Properties

Compound Name[4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol
PubChem CID162576056
Molecular FormulaC30H32F5N7O2
Molecular Weight617.62 g/mol
Exact Mass617.25
IUPAC Name[4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol
SMILESCCOc1cc(C(O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@H]3N(CCCC3(F)F)C2)n2ccnc(N)c12
InChIInChI=1S/C30H32F5N7O2/c1-2-44-21-14-17(28(43)39-23-15-19(8-10-37-23)30(33,34)35)4-6-20(21)24-25-26(36)38-11-13-42(25)27(40-24)18-5-7-22-29(31,32)9-3-12-41(22)16-18/h4,6,8,10-11,13-15,18,22,28,43H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39)/t18-,22+,28?/m0/s1
InChIKeyNZABLSSVFUVQAN-IIQLLYIFSA-N
XLogP5.87
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol with MolForge

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Related Compounds

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-[(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-[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-3-[1-[[1-(dimethylamino)cyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123956527
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-1-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 138601054
4-[3-[(6S,8aR)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457521
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-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide
CID 121457385
4-[8-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226565
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283326
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 [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
The IUPAC name of [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol (CID 162576056) is [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol.
What is the SMILES notation for [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
The canonical SMILES for [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol is CCOc1cc(C(O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@H]3N(CCCC3(F)F)C2)n2ccnc(N)c12.
What is the InChIKey of [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
The InChIKey is NZABLSSVFUVQAN-IIQLLYIFSA-N. The full InChI is InChI=1S/C30H32F5N7O2/c1-2-44-21-14-17(28(43)39-23-15-19(8-10-37-23)30(33,34)35)4-6-20(21)24-25-26(36)38-11-13-42(25)27(40-24)18-5-7-22-29(31,32)9-3-12-41(22)16-18/h4,6,8,10-11,13-15,18,22,28,43H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39)/t18-,22+,28?/m0/s1.
What are the key properties of [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
[4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol has a molecular weight of 617.62 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3S,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxyphenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol is sourced from PubChem (CID 162576056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).