4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C20H21N9O3 — CID 162674631

IUPAC4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)NCC#C)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C20H21N9O3/c1-5-9-22-20(31)25-15-10-14(16(27-26-15)19(30)21-2)24-13-8-6-7-12(17(13)32-4)18-23-11-29(3)28-18/h1,6-8,10-11H,9H2,2-4H3,(H,21,30)(H3,22,24,25,26,31)/i2D3
InChIKeyUBLYQCCDMBOFER-BMSJAHLVSA-N
MW438.47 g/mol
LogP1.14
Rot. Bonds8

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 162674631) has the molecular formula C20H21N9O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID162674631
Molecular FormulaC20H21N9O3
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)NCC#C)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C20H21N9O3/c1-5-9-22-20(31)25-15-10-14(16(27-26-15)19(30)21-2)24-13-8-6-7-12(17(13)32-4)18-23-11-29(3)28-18/h1,6-8,10-11H,9H2,2-4H3,(H,21,30)(H3,22,24,25,26,31)/i2D3
InChIKeyUBLYQCCDMBOFER-BMSJAHLVSA-N
XLogP1.14
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 162674631) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)NCC#C)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is UBLYQCCDMBOFER-BMSJAHLVSA-N. The full InChI is InChI=1S/C20H21N9O3/c1-5-9-22-20(31)25-15-10-14(16(27-26-15)19(30)21-2)24-13-8-6-7-12(17(13)32-4)18-23-11-29(3)28-18/h1,6-8,10-11H,9H2,2-4H3,(H,21,30)(H3,22,24,25,26,31)/i2D3.
What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(prop-2-ynylcarbamoylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 162674631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).