6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid

C20H19F2N7O4 — CID 175512496

IUPAC6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CC(F)F)n1
InChIInChI=1S/C20H19F2N7O4/c1-33-17-11(18-23-9-29(28-18)8-14(21)22)3-2-4-12(17)24-13-7-15(25-19(30)10-5-6-10)26-27-16(13)20(31)32/h2-4,7,9-10,14H,5-6,8H2,1H3,(H,31,32)(H2,24,25,26,30)
InChIKeyQCLABRBWWVPJLW-UHFFFAOYSA-N
MW459.41 g/mol
LogP2.80
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid

6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid (PubChem CID 175512496) has the molecular formula C20H19F2N7O4 and a molecular weight of 459.41 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
PubChem CID175512496
Molecular FormulaC20H19F2N7O4
Molecular Weight459.41 g/mol
Exact Mass459.15
IUPAC Name6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CC(F)F)n1
InChIInChI=1S/C20H19F2N7O4/c1-33-17-11(18-23-9-29(28-18)8-14(21)22)3-2-4-12(17)24-13-7-15(25-19(30)10-5-6-10)26-27-16(13)20(31)32/h2-4,7,9-10,14H,5-6,8H2,1H3,(H,31,32)(H2,24,25,26,30)
InChIKeyQCLABRBWWVPJLW-UHFFFAOYSA-N
XLogP2.80
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc
CID 175512483
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
CID 163765686
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
6-chloro-4-[3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 170439699
tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate
CID 175512479
4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide
CID 175966216
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262
N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 166858310

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid (CID 175512496) is 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CC(F)F)n1.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?
The InChIKey is QCLABRBWWVPJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O4/c1-33-17-11(18-23-9-29(28-18)8-14(21)22)3-2-4-12(17)24-13-7-15(25-19(30)10-5-6-10)26-27-16(13)20(31)32/h2-4,7,9-10,14H,5-6,8H2,1H3,(H,31,32)(H2,24,25,26,30).
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?
6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid has a molecular weight of 459.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175512496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).