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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H34F3N7O3 — CID 90283597

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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C)(C)COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H34F3N7O3/c1-31(2,3)17-45-23-14-18(30(44)39-24-15-20(10-11-37-24)32(33,34)35)5-8-22(23)26-27-28(36)38-12-13-41(27)29(40-26)19-4-6-21-7-9-25(43)42(21)16-19/h5,8,10-15,19,21H,4,6-7,9,16-17H2,1-3H3,(H2,36,38)(H,37,39,44)/t19-,21+/m1/s1
InChIKeyOTXWLHNHPQGKFM-CTNGQTDRSA-N
MW621.66 g/mol
LogP5.94
Rot. Bonds6

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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283597) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283597
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C)(C)COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H34F3N7O3/c1-31(2,3)17-45-23-14-18(30(44)39-24-15-20(10-11-37-24)32(33,34)35)5-8-22(23)26-27-28(36)38-12-13-41(27)29(40-26)19-4-6-21-7-9-25(43)42(21)16-19/h5,8,10-15,19,21H,4,6-7,9,16-17H2,1-3H3,(H2,36,38)(H,37,39,44)/t19-,21+/m1/s1
InChIKeyOTXWLHNHPQGKFM-CTNGQTDRSA-N
XLogP5.94
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283597) 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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(C)(C)COc1cc(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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OTXWLHNHPQGKFM-CTNGQTDRSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-31(2,3)17-45-23-14-18(30(44)39-24-15-20(10-11-37-24)32(33,34)35)5-8-22(23)26-27-28(36)38-12-13-41(27)29(40-26)19-4-6-21-7-9-25(43)42(21)16-19/h5,8,10-15,19,21H,4,6-7,9,16-17H2,1-3H3,(H2,36,38)(H,37,39,44)/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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 621.66 g/mol, XLogP of 5.94, 6 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-(2,2-dimethylpropoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).