[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid

C21H16ClF2N7O3 — CID 118095234

IUPAC[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid
SMILESCc1cc(N2C(=O)c3c(NC(=O)O)cn(C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12
InChIInChI=1S/C21H16ClF2N7O3/c1-9-7-13(28-31-18(9)26-27-19(31)17(23)24)30-15(10-3-5-11(22)6-4-10)16-14(20(30)32)12(8-29(16)2)25-21(33)34/h3-8,15,17,25H,1-2H3,(H,33,34)
InChIKeyXJLORUKXWPYSKP-UHFFFAOYSA-N
MW487.85 g/mol
LogP4.20
Rot. Bonds4

About [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid

[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid (PubChem CID 118095234) has the molecular formula C21H16ClF2N7O3 and a molecular weight of 487.85 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid
PubChem CID118095234
Molecular FormulaC21H16ClF2N7O3
Molecular Weight487.85 g/mol
Exact Mass487.10
IUPAC Name[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid
SMILESCc1cc(N2C(=O)c3c(NC(=O)O)cn(C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12
InChIInChI=1S/C21H16ClF2N7O3/c1-9-7-13(28-31-18(9)26-27-19(31)17(23)24)30-15(10-3-5-11(22)6-4-10)16-14(20(30)32)12(8-29(16)2)25-21(33)34/h3-8,15,17,25H,1-2H3,(H,33,34)
InChIKeyXJLORUKXWPYSKP-UHFFFAOYSA-N
XLogP4.20
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid with MolForge

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Related Compounds

N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]acetamide
CID 118095174
N-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]acetamide
CID 118095280
6-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-methyl-3-(1-methylazetidin-3-yl)-6H-pyrrolo[2,3-c]pyrrol-4-one
CID 122553393
(6R)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-methyl-6H-pyrrolo[2,3-c]pyrrol-4-one
CID 122553470
2-bromo-4-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-prop-2-enyl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 121282696
tert-butyl N-[6-[6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-4-oxo-6H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
CID 86293559
4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-5-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826322
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-1-(1-methylazetidin-3-yl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826356
3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 130234503
6-(4-chlorophenyl)-3-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methylpyrazol-3-yl)-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 86343544
ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate
CID 91826355
(4R)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-2-(1,3-thiazol-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567503

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid?
The IUPAC name of [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid (CID 118095234) is [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid.
What is the SMILES notation for [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid?
The canonical SMILES for [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid is Cc1cc(N2C(=O)c3c(NC(=O)O)cn(C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12.
What is the InChIKey of [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid?
The InChIKey is XJLORUKXWPYSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N7O3/c1-9-7-13(28-31-18(9)26-27-19(31)17(23)24)30-15(10-3-5-11(22)6-4-10)16-14(20(30)32)12(8-29(16)2)25-21(33)34/h3-8,15,17,25H,1-2H3,(H,33,34).
What are the key properties of [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid?
[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid has a molecular weight of 487.85 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]carbamic acid is sourced from PubChem (CID 118095234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).