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

C36H34F3N7O4 — CID 118173539

IUPAC4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccc3c([C@@H]4CC[C@H]5CCC(=O)N5C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C36H34F3N7O4/c1-49-27-11-6-22(29(18-27)50-2)19-42-34-33-28(14-16-41-34)32(23-5-7-25-10-12-31(47)45(25)20-23)44-46(33)26-8-3-21(4-9-26)35(48)43-30-17-24(13-15-40-30)36(37,38)39/h3-4,6,8-9,11,13-18,23,25H,5,7,10,12,19-20H2,1-2H3,(H,41,42)(H,40,43,48)/t23-,25+/m1/s1
InChIKeyVVHBRXRNKGVNTF-NOZRDPDXSA-N
MW685.71 g/mol
LogP6.58
Rot. Bonds9

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

4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173539) has the molecular formula C36H34F3N7O4 and a molecular weight of 685.71 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173539
Molecular FormulaC36H34F3N7O4
Molecular Weight685.71 g/mol
Exact Mass685.26
IUPAC Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccc3c([C@@H]4CC[C@H]5CCC(=O)N5C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C36H34F3N7O4/c1-49-27-11-6-22(29(18-27)50-2)19-42-34-33-28(14-16-41-34)32(23-5-7-25-10-12-31(47)45(25)20-23)44-46(33)26-8-3-21(4-9-26)35(48)43-30-17-24(13-15-40-30)36(37,38)39/h3-4,6,8-9,11,13-18,23,25H,5,7,10,12,19-20H2,1-2H3,(H,41,42)(H,40,43,48)/t23-,25+/m1/s1
InChIKeyVVHBRXRNKGVNTF-NOZRDPDXSA-N
XLogP6.58
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173539) is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2nccc3c([C@@H]4CC[C@H]5CCC(=O)N5C4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is VVHBRXRNKGVNTF-NOZRDPDXSA-N. The full InChI is InChI=1S/C36H34F3N7O4/c1-49-27-11-6-22(29(18-27)50-2)19-42-34-33-28(14-16-41-34)32(23-5-7-25-10-12-31(47)45(25)20-23)44-46(33)26-8-3-21(4-9-26)35(48)43-30-17-24(13-15-40-30)36(37,38)39/h3-4,6,8-9,11,13-18,23,25H,5,7,10,12,19-20H2,1-2H3,(H,41,42)(H,40,43,48)/t23-,25+/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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 685.71 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-7-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).