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

C39H40F3N7O6 — CID 86727902

IUPAC4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C39H40F3N7O6/c1-52-16-17-55-31-18-23(38(51)46-32-19-26(12-13-43-32)39(40,41)42)6-10-29(31)34-35-36(45-21-24-5-9-28(53-2)20-30(24)54-3)44-14-15-48(35)37(47-34)25-4-7-27-8-11-33(50)49(27)22-25/h5-6,9-10,12-15,18-20,25,27H,4,7-8,11,16-17,21-22H2,1-3H3,(H,44,45)(H,43,46,51)/t25-,27+/m1/s1
InChIKeySXOUYMZRTHAHLH-VPUSJEBWSA-N
MW759.79 g/mol
LogP6.59
Rot. Bonds13

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

4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 86727902) has the molecular formula C39H40F3N7O6 and a molecular weight of 759.79 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID86727902
Molecular FormulaC39H40F3N7O6
Molecular Weight759.79 g/mol
Exact Mass759.30
IUPAC Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C39H40F3N7O6/c1-52-16-17-55-31-18-23(38(51)46-32-19-26(12-13-43-32)39(40,41)42)6-10-29(31)34-35-36(45-21-24-5-9-28(53-2)20-30(24)54-3)44-14-15-48(35)37(47-34)25-4-7-27-8-11-33(50)49(27)22-25/h5-6,9-10,12-15,18-20,25,27H,4,7-8,11,16-17,21-22H2,1-3H3,(H,44,45)(H,43,46,51)/t25-,27+/m1/s1
InChIKeySXOUYMZRTHAHLH-VPUSJEBWSA-N
XLogP6.59
TPSA141.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.79
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 86727902) is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SXOUYMZRTHAHLH-VPUSJEBWSA-N. The full InChI is InChI=1S/C39H40F3N7O6/c1-52-16-17-55-31-18-23(38(51)46-32-19-26(12-13-43-32)39(40,41)42)6-10-29(31)34-35-36(45-21-24-5-9-28(53-2)20-30(24)54-3)44-14-15-48(35)37(47-34)25-4-7-27-8-11-33(50)49(27)22-25/h5-6,9-10,12-15,18-20,25,27H,4,7-8,11,16-17,21-22H2,1-3H3,(H,44,45)(H,43,46,51)/t25-,27+/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 759.79 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 86727902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).