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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H25F4N7O2 — CID 90283385

IUPAC4-[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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H25F4N7O2/c1-14-10-19(27(41)36-21-11-16(6-7-34-21)28(30,31)32)20(29)12-18(14)23-24-25(33)35-8-9-38(24)26(37-23)15-2-3-17-4-5-22(40)39(17)13-15/h6-12,15,17H,2-5,13H2,1H3,(H2,33,35)(H,34,36,41)/t15-,17+/m1/s1
InChIKeyJGEFMLZGVNPQOV-WBVHZDCISA-N
MW567.55 g/mol
LogP4.96
Rot. Bonds4

About 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283385) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283385
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name4-[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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H25F4N7O2/c1-14-10-19(27(41)36-21-11-16(6-7-34-21)28(30,31)32)20(29)12-18(14)23-24-25(33)35-8-9-38(24)26(37-23)15-2-3-17-4-5-22(40)39(17)13-15/h6-12,15,17H,2-5,13H2,1H3,(H2,33,35)(H,34,36,41)/t15-,17+/m1/s1
InChIKeyJGEFMLZGVNPQOV-WBVHZDCISA-N
XLogP4.96
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283385) is 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JGEFMLZGVNPQOV-WBVHZDCISA-N. The full InChI is InChI=1S/C28H25F4N7O2/c1-14-10-19(27(41)36-21-11-16(6-7-34-21)28(30,31)32)20(29)12-18(14)23-24-25(33)35-8-9-38(24)26(37-23)15-2-3-17-4-5-22(40)39(17)13-15/h6-12,15,17H,2-5,13H2,1H3,(H2,33,35)(H,34,36,41)/t15-,17+/m1/s1.
What are the key properties of 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 567.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-fluoro-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).