4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H24F4N8O3 — CID 146508101

IUPAC4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNCC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(N)nccn12
InChIInChI=1S/C27H24F4N8O3/c28-17-7-13(26(41)36-20-9-15(3-4-34-20)27(29,30)31)1-2-16(17)22-23-24(33)35-5-6-38(23)25(37-22)18-8-14-11-42-12-19(14)39(18)21(40)10-32/h1-7,9,14,18-19H,8,10-12,32H2,(H2,33,35)(H,34,36,41)/t14-,18-,19+/m0/s1
InChIKeyZYHVZIFNVYTWBB-ZOCIIQOWSA-N
MW584.53 g/mol
LogP3.03
Rot. Bonds5

About 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146508101) has the molecular formula C27H24F4N8O3 and a molecular weight of 584.53 g/mol. Its IUPAC name is 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146508101
Molecular FormulaC27H24F4N8O3
Molecular Weight584.53 g/mol
Exact Mass584.19
IUPAC Name4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNCC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(N)nccn12
InChIInChI=1S/C27H24F4N8O3/c28-17-7-13(26(41)36-20-9-15(3-4-34-20)27(29,30)31)1-2-16(17)22-23-24(33)35-5-6-38(23)25(37-22)18-8-14-11-42-12-19(14)39(18)21(40)10-32/h1-7,9,14,18-19H,8,10-12,32H2,(H2,33,35)(H,34,36,41)/t14-,18-,19+/m0/s1
InChIKeyZYHVZIFNVYTWBB-ZOCIIQOWSA-N
XLogP3.03
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 163837172
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-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146311194
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
4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
CID 121455755
4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121461268
4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138500499
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-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135338507
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
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
4-[8-amino-3-[(1R)-3-aminocyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
CID 145114206

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146508101) is 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is NCC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)c2c(N)nccn12.
What is the InChIKey of 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZYHVZIFNVYTWBB-ZOCIIQOWSA-N. The full InChI is InChI=1S/C27H24F4N8O3/c28-17-7-13(26(41)36-20-9-15(3-4-34-20)27(29,30)31)1-2-16(17)22-23-24(33)35-5-6-38(23)25(37-22)18-8-14-11-42-12-19(14)39(18)21(40)10-32/h1-7,9,14,18-19H,8,10-12,32H2,(H2,33,35)(H,34,36,41)/t14-,18-,19+/m0/s1.
What are the key properties of 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 584.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146508101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).