3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C23H22F2N6O4 — CID 50836838

IUPAC3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3F)nc12
InChIInChI=1S/C23H22F2N6O4/c1-13(2)26-19(32)9-10-29-21(34)15-5-3-4-6-18(15)31-22(29)28-30(23(31)35)12-20(33)27-17-8-7-14(24)11-16(17)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyUKJNZCPULVXURY-UHFFFAOYSA-N
MW484.46 g/mol
LogP1.64
Rot. Bonds7

About 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 50836838) has the molecular formula C23H22F2N6O4 and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
PubChem CID50836838
Molecular FormulaC23H22F2N6O4
Molecular Weight484.46 g/mol
Exact Mass484.17
IUPAC Name3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3F)nc12
InChIInChI=1S/C23H22F2N6O4/c1-13(2)26-19(32)9-10-29-21(34)15-5-3-4-6-18(15)31-22(29)28-30(23(31)35)12-20(33)27-17-8-7-14(24)11-16(17)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyUKJNZCPULVXURY-UHFFFAOYSA-N
XLogP1.64
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836942
N-butan-2-yl-3-[2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50836907
3-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836943
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836837
3-[2-[2-(benzylamino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836940
3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50836788
N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 94199008
3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 46393365
N-(2,5-difluorophenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50768813
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818
5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762906
N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50769067

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 50836838) is 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3F)nc12.
What is the InChIKey of 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is UKJNZCPULVXURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4/c1-13(2)26-19(32)9-10-29-21(34)15-5-3-4-6-18(15)31-22(29)28-30(23(31)35)12-20(33)27-17-8-7-14(24)11-16(17)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,32)(H,27,33).
What are the key properties of 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 484.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 50836838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).