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

C30H30F5N7O2 — CID 121457497

IUPAC4-[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
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/C30H30F5N7O2/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/h4,6,8,10-11,13-15,18,22H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39,43)/t18-,22-/m1/s1
InChIKeyHXWJZMKFBPFKSZ-XMSQKQJNSA-N
MW615.61 g/mol
LogP6.02
Rot. Bonds6

About 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

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 (PubChem CID 121457497) has the molecular formula C30H30F5N7O2 and a molecular weight of 615.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID121457497
Molecular FormulaC30H30F5N7O2
Molecular Weight615.61 g/mol
Exact Mass615.24
IUPAC Name4-[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
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/C30H30F5N7O2/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/h4,6,8,10-11,13-15,18,22H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39,43)/t18-,22-/m1/s1
InChIKeyHXWJZMKFBPFKSZ-XMSQKQJNSA-N
XLogP6.02
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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
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-[(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-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-1-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 138601054
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
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-[[1-(dimethylamino)cyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123956527
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
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
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane
CID 145112454
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-[(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?
The InChIKey is HXWJZMKFBPFKSZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C30H30F5N7O2/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/h4,6,8,10-11,13-15,18,22H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39,43)/t18-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121457497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).