6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C20H21FN8O3 — CID 166510214

IUPAC6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2F)cc1Nc1cccc(-c2cnn(C)n2)c1OC
InChIInChI=1S/C20H21FN8O3/c1-22-20(31)17-14(8-16(26-27-17)25-19(30)11-7-12(11)21)24-13-6-4-5-10(18(13)32-3)15-9-23-29(2)28-15/h4-6,8-9,11-12H,7H2,1-3H3,(H,22,31)(H2,24,25,26,30)/t11-,12-/m1/s1/i1D3
InChIKeyWLQBQRDBGBVNJY-GOLXAPTQSA-N
MW443.46 g/mol
LogP1.68
Rot. Bonds8

About 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166510214) has the molecular formula C20H21FN8O3 and a molecular weight of 443.46 g/mol. Its IUPAC name is 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID166510214
Molecular FormulaC20H21FN8O3
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2F)cc1Nc1cccc(-c2cnn(C)n2)c1OC
InChIInChI=1S/C20H21FN8O3/c1-22-20(31)17-14(8-16(26-27-17)25-19(30)11-7-12(11)21)24-13-6-4-5-10(18(13)32-3)15-9-23-29(2)28-15/h4-6,8-9,11-12H,7H2,1-3H3,(H,22,31)(H2,24,25,26,30)/t11-,12-/m1/s1/i1D3
InChIKeyWLQBQRDBGBVNJY-GOLXAPTQSA-N
XLogP1.68
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166510214) is 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2F)cc1Nc1cccc(-c2cnn(C)n2)c1OC.
What is the InChIKey of 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is WLQBQRDBGBVNJY-GOLXAPTQSA-N. The full InChI is InChI=1S/C20H21FN8O3/c1-22-20(31)17-14(8-16(26-27-17)25-19(30)11-7-12(11)21)24-13-6-4-5-10(18(13)32-3)15-9-23-29(2)28-15/h4-6,8-9,11-12H,7H2,1-3H3,(H,22,31)(H2,24,25,26,30)/t11-,12-/m1/s1/i1D3.
What are the key properties of 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166510214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).