4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C37H34F3N9O3 — CID 90303968

IUPAC4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c(C4CCCn5c(C6CC6)nnc54)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C37H34F3N9O3/c1-51-26-12-11-24(28(19-26)52-2)20-43-32-31-30(21-5-9-23(10-6-21)36(50)44-29-18-25(13-14-41-29)37(38,39)40)45-34(48(31)17-15-42-32)27-4-3-16-49-33(22-7-8-22)46-47-35(27)49/h5-6,9-15,17-19,22,27H,3-4,7-8,16,20H2,1-2H3,(H,42,43)(H,41,44,50)
InChIKeyIGNMZUZEYOXUJL-UHFFFAOYSA-N
MW709.73 g/mol
LogP7.09
Rot. Bonds10

About 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90303968) has the molecular formula C37H34F3N9O3 and a molecular weight of 709.73 g/mol. Its IUPAC name is 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90303968
Molecular FormulaC37H34F3N9O3
Molecular Weight709.73 g/mol
Exact Mass709.27
IUPAC Name4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c(C4CCCn5c(C6CC6)nnc54)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C37H34F3N9O3/c1-51-26-12-11-24(28(19-26)52-2)20-43-32-31-30(21-5-9-23(10-6-21)36(50)44-29-18-25(13-14-41-29)37(38,39)40)45-34(48(31)17-15-42-32)27-4-3-16-49-33(22-7-8-22)46-47-35(27)49/h5-6,9-15,17-19,22,27H,3-4,7-8,16,20H2,1-2H3,(H,42,43)(H,41,44,50)
InChIKeyIGNMZUZEYOXUJL-UHFFFAOYSA-N
XLogP7.09
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.73
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90303968) is 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2nccn3c(C4CCCn5c(C6CC6)nnc54)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IGNMZUZEYOXUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N9O3/c1-51-26-12-11-24(28(19-26)52-2)20-43-32-31-30(21-5-9-23(10-6-21)36(50)44-29-18-25(13-14-41-29)37(38,39)40)45-34(48(31)17-15-42-32)27-4-3-16-49-33(22-7-8-22)46-47-35(27)49/h5-6,9-15,17-19,22,27H,3-4,7-8,16,20H2,1-2H3,(H,42,43)(H,41,44,50).
What are the key properties of 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 709.73 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90303968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).