6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C22H18F2N8O3S — CID 151784586

IUPAC6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(-c3c(F)cccc3F)nn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C22H18F2N8O3S/c1-25-22(33)20-15(27-21-16(36(2,34)35)7-4-10-26-21)11-18(31-32-20)28-17-9-8-14(29-30-17)19-12(23)5-3-6-13(19)24/h3-11H,1-2H3,(H,25,33)(H2,26,27,28,30,31)/i1D3
InChIKeyRVIIHBSDQXWHTQ-FIBGUPNXSA-N
MW515.52 g/mol
LogP2.86
Rot. Bonds8

About 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 151784586) has the molecular formula C22H18F2N8O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID151784586
Molecular FormulaC22H18F2N8O3S
Molecular Weight515.52 g/mol
Exact Mass515.14
IUPAC Name6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(-c3c(F)cccc3F)nn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C22H18F2N8O3S/c1-25-22(33)20-15(27-21-16(36(2,34)35)7-4-10-26-21)11-18(31-32-20)28-17-9-8-14(29-30-17)19-12(23)5-3-6-13(19)24/h3-11H,1-2H3,(H,25,33)(H2,26,27,28,30,31)/i1D3
InChIKeyRVIIHBSDQXWHTQ-FIBGUPNXSA-N
XLogP2.86
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 151784586) is 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(-c3c(F)cccc3F)nn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is RVIIHBSDQXWHTQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H18F2N8O3S/c1-25-22(33)20-15(27-21-16(36(2,34)35)7-4-10-26-21)11-18(31-32-20)28-17-9-8-14(29-30-17)19-12(23)5-3-6-13(19)24/h3-11H,1-2H3,(H,25,33)(H2,26,27,28,30,31)/i1D3.
What are the key properties of 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2,6-difluorophenyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 151784586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).