6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

C22H27N9O3 — CID 170739182

IUPAC6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(NC(=O)CCN2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C22H27N9O3/c1-23-22(33)19-16(12-17(27-28-19)26-18(32)8-11-31-9-5-10-31)25-15-7-4-6-14(20(15)34-3)21-24-13-30(2)29-21/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,23,33)(H2,25,26,27,32)
InChIKeyNLAVDOXNIJOLIO-UHFFFAOYSA-N
MW465.52 g/mol
LogP1.42
Rot. Bonds9

About 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (PubChem CID 170739182) has the molecular formula C22H27N9O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
PubChem CID170739182
Molecular FormulaC22H27N9O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(NC(=O)CCN2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C22H27N9O3/c1-23-22(33)19-16(12-17(27-28-19)26-18(32)8-11-31-9-5-10-31)25-15-7-4-6-14(20(15)34-3)21-24-13-30(2)29-21/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,23,33)(H2,25,26,27,32)
InChIKeyNLAVDOXNIJOLIO-UHFFFAOYSA-N
XLogP1.42
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739252
6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739278
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 159808982
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
6-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide;methane
CID 163894422
6-[3-(4-methoxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 170739286
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide
CID 166798980
6-[(5-acetyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175179670
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-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(2-oxo-3-propylimidazolidin-1-yl)pyridazine-3-carboxamide
CID 160526347

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (CID 170739182) is 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)CCN2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
The InChIKey is NLAVDOXNIJOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O3/c1-23-22(33)19-16(12-17(27-28-19)26-18(32)8-11-31-9-5-10-31)25-15-7-4-6-14(20(15)34-3)21-24-13-30(2)29-21/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,23,33)(H2,25,26,27,32).
What are the key properties of 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 170739182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).