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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C31H28F3N7O3 — CID 90283547

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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC#CCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H28F3N7O3/c1-2-3-14-44-23-15-18(30(43)38-24-16-20(10-11-36-24)31(32,33)34)5-8-22(23)26-27-28(35)37-12-13-40(27)29(39-26)19-4-6-21-7-9-25(42)41(21)17-19/h1,5,8,10-13,15-16,19,21H,3-4,6-7,9,14,17H2,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1
InChIKeyNKBKOUANIHBRAL-CTNGQTDRSA-N
MW603.61 g/mol
LogP4.92
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-but-3-ynoxy-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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283547) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 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-but-3-ynoxy-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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283547
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC#CCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H28F3N7O3/c1-2-3-14-44-23-15-18(30(43)38-24-16-20(10-11-36-24)31(32,33)34)5-8-22(23)26-27-28(35)37-12-13-40(27)29(39-26)19-4-6-21-7-9-25(42)41(21)17-19/h1,5,8,10-13,15-16,19,21H,3-4,6-7,9,14,17H2,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1
InChIKeyNKBKOUANIHBRAL-CTNGQTDRSA-N
XLogP4.92
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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-but-3-ynoxy-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-but-3-ynoxy-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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283547) 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-but-3-ynoxy-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-but-3-ynoxy-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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C#CCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-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]-3-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NKBKOUANIHBRAL-CTNGQTDRSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-2-3-14-44-23-15-18(30(43)38-24-16-20(10-11-36-24)31(32,33)34)5-8-22(23)26-27-28(35)37-12-13-40(27)29(39-26)19-4-6-21-7-9-25(42)41(21)17-19/h1,5,8,10-13,15-16,19,21H,3-4,6-7,9,14,17H2,(H2,35,37)(H,36,38,43)/t19-,21+/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-but-3-ynoxy-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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 603.61 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-but-3-ynoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).