4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C39H38F3N7O5 — CID 121455449

IUPAC4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3C4CC4C(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C39H38F3N7O5/c1-4-54-31-15-21(37(50)46-32-16-24(11-12-43-32)39(40,41)42)6-9-26(31)33-34-35(45-19-22-5-8-25(52-2)17-30(22)53-3)44-13-14-48(34)36(47-33)23-7-10-29-27-18-28(27)38(51)49(29)20-23/h5-6,8-9,11-17,23,27-29H,4,7,10,18-20H2,1-3H3,(H,44,45)(H,43,46,50)
InChIKeyOVBUNPQXMNJDOQ-UHFFFAOYSA-N
MW741.77 g/mol
LogP6.81
Rot. Bonds11

About 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455449) has the molecular formula C39H38F3N7O5 and a molecular weight of 741.77 g/mol. Its IUPAC name is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455449
Molecular FormulaC39H38F3N7O5
Molecular Weight741.77 g/mol
Exact Mass741.29
IUPAC Name4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3C4CC4C(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C39H38F3N7O5/c1-4-54-31-15-21(37(50)46-32-16-24(11-12-43-32)39(40,41)42)6-9-26(31)33-34-35(45-19-22-5-8-25(52-2)17-30(22)53-3)44-13-14-48(34)36(47-33)23-7-10-29-27-18-28(27)38(51)49(29)20-23/h5-6,8-9,11-17,23,27-29H,4,7,10,18-20H2,1-3H3,(H,44,45)(H,43,46,50)
InChIKeyOVBUNPQXMNJDOQ-UHFFFAOYSA-N
XLogP6.81
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455449) is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3C4CC4C(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12.
What is the InChIKey of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OVBUNPQXMNJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N7O5/c1-4-54-31-15-21(37(50)46-32-16-24(11-12-43-32)39(40,41)42)6-9-26(31)33-34-35(45-19-22-5-8-25(52-2)17-30(22)53-3)44-13-14-48(34)36(47-33)23-7-10-29-27-18-28(27)38(51)49(29)20-23/h5-6,8-9,11-17,23,27-29H,4,7,10,18-20H2,1-3H3,(H,44,45)(H,43,46,50).
What are the key properties of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 741.77 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(2-oxo-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-5-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).