3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C21H15F3N8O — CID 175738263

IUPAC3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCc1ccc2nc(Nc3ccccnc3=O)n3nc(-c4cn(C)nc4C(F)(F)F)nc3c2c1
InChIInChI=1S/C21H15F3N8O/c1-11-6-7-14-12(9-11)18-28-17(13-10-31(2)29-16(13)21(22,23)24)30-32(18)20(26-14)27-15-5-3-4-8-25-19(15)33/h3-10H,1-2H3,(H,25,26,27,33)
InChIKeyLMPWKUMOHWKRTB-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.50
Rot. Bonds3

About 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738263) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738263
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCc1ccc2nc(Nc3ccccnc3=O)n3nc(-c4cn(C)nc4C(F)(F)F)nc3c2c1
InChIInChI=1S/C21H15F3N8O/c1-11-6-7-14-12(9-11)18-28-17(13-10-31(2)29-16(13)21(22,23)24)30-32(18)20(26-14)27-15-5-3-4-8-25-19(15)33/h3-10H,1-2H3,(H,25,26,27,33)
InChIKeyLMPWKUMOHWKRTB-UHFFFAOYSA-N
XLogP3.50
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738263) is 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is Cc1ccc2nc(Nc3ccccnc3=O)n3nc(-c4cn(C)nc4C(F)(F)F)nc3c2c1.
What is the InChIKey of 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is LMPWKUMOHWKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c1-11-6-7-14-12(9-11)18-28-17(13-10-31(2)29-16(13)21(22,23)24)30-32(18)20(26-14)27-15-5-3-4-8-25-19(15)33/h3-10H,1-2H3,(H,25,26,27,33).
What are the key properties of 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 452.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).