4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H26F3N7O4 — CID 136611513

IUPAC4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3O)c12
InChIInChI=1S/C29H26F3N7O4/c1-15(40)35-26-25-24(37-27(38(25)11-10-34-26)17-2-4-19-5-7-23(42)39(19)14-17)20-6-3-16(12-21(20)41)28(43)36-22-13-18(8-9-33-22)29(30,31)32/h3,6,8-13,17,19,41H,2,4-5,7,14H2,1H3,(H,33,36,43)(H,34,35,40)/t17-,19+/m1/s1
InChIKeySYDQYUMPGMBDSW-MJGOQNOKSA-N
MW593.57 g/mol
LogP4.59
Rot. Bonds5

About 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 136611513) has the molecular formula C29H26F3N7O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID136611513
Molecular FormulaC29H26F3N7O4
Molecular Weight593.57 g/mol
Exact Mass593.20
IUPAC Name4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3O)c12
InChIInChI=1S/C29H26F3N7O4/c1-15(40)35-26-25-24(37-27(38(25)11-10-34-26)17-2-4-19-5-7-23(42)39(19)14-17)20-6-3-16(12-21(20)41)28(43)36-22-13-18(8-9-33-22)29(30,31)32/h3,6,8-13,17,19,41H,2,4-5,7,14H2,1H3,(H,33,36,43)(H,34,35,40)/t17-,19+/m1/s1
InChIKeySYDQYUMPGMBDSW-MJGOQNOKSA-N
XLogP4.59
TPSA141.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 136611513) is 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3O)c12.
What is the InChIKey of 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SYDQYUMPGMBDSW-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H26F3N7O4/c1-15(40)35-26-25-24(37-27(38(25)11-10-34-26)17-2-4-19-5-7-23(42)39(19)14-17)20-6-3-16(12-21(20)41)28(43)36-22-13-18(8-9-33-22)29(30,31)32/h3,6,8-13,17,19,41H,2,4-5,7,14H2,1H3,(H,33,36,43)(H,34,35,40)/t17-,19+/m1/s1.
What are the key properties of 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 593.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-acetamido-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 136611513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).