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-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O4 — CID 90283194

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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCCO)c12
InChIInChI=1S/C29H28F3N7O4/c30-29(31,32)18-7-8-34-22(14-18)36-28(42)16-2-5-20(21(13-16)43-12-11-40)24-25-26(33)35-9-10-38(25)27(37-24)17-1-3-19-4-6-23(41)39(19)15-17/h2,5,7-10,13-14,17,19,40H,1,3-4,6,11-12,15H2,(H2,33,35)(H,34,36,42)/t17-,19+/m1/s1
InChIKeyHPFOHKVTBKUHDJ-MJGOQNOKSA-N
MW595.58 g/mol
LogP3.88
Rot. Bonds7

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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283194) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283194
Molecular FormulaC29H28F3N7O4
Molecular Weight595.58 g/mol
Exact Mass595.22
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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCCO)c12
InChIInChI=1S/C29H28F3N7O4/c30-29(31,32)18-7-8-34-22(14-18)36-28(42)16-2-5-20(21(13-16)43-12-11-40)24-25-26(33)35-9-10-38(25)27(37-24)17-1-3-19-4-6-23(41)39(19)15-17/h2,5,7-10,13-14,17,19,40H,1,3-4,6,11-12,15H2,(H2,33,35)(H,34,36,42)/t17-,19+/m1/s1
InChIKeyHPFOHKVTBKUHDJ-MJGOQNOKSA-N
XLogP3.88
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.58
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283194) 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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCCO)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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HPFOHKVTBKUHDJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c30-29(31,32)18-7-8-34-22(14-18)36-28(42)16-2-5-20(21(13-16)43-12-11-40)24-25-26(33)35-9-10-38(25)27(37-24)17-1-3-19-4-6-23(41)39(19)15-17/h2,5,7-10,13-14,17,19,40H,1,3-4,6,11-12,15H2,(H2,33,35)(H,34,36,42)/t17-,19+/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]-3-(2-hydroxyethoxy)-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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 595.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-(2-hydroxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).