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

C17H18F2N6O4S — CID 138620514

IUPAC6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC(F)(F)C2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H18F2N6O4S/c1-20-16(27)13-10(22-14-11(30(2,28)29)4-3-5-21-14)6-12(24-25-13)23-15(26)9-7-17(18,19)8-9/h3-6,9H,7-8H2,1-2H3,(H,20,27)(H2,21,22,23,24,26)/i1D3
InChIKeyNJICFQWGYWVAED-FIBGUPNXSA-N
MW443.45 g/mol
LogP1.36
Rot. Bonds7

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

6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620514) has the molecular formula C17H18F2N6O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138620514
Molecular FormulaC17H18F2N6O4S
Molecular Weight443.45 g/mol
Exact Mass443.13
IUPAC Name6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC(F)(F)C2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H18F2N6O4S/c1-20-16(27)13-10(22-14-11(30(2,28)29)4-3-5-21-14)6-12(24-25-13)23-15(26)9-7-17(18,19)8-9/h3-6,9H,7-8H2,1-2H3,(H,20,27)(H2,21,22,23,24,26)/i1D3
InChIKeyNJICFQWGYWVAED-FIBGUPNXSA-N
XLogP1.36
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620514) is 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC(F)(F)C2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is NJICFQWGYWVAED-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H18F2N6O4S/c1-20-16(27)13-10(22-14-11(30(2,28)29)4-3-5-21-14)6-12(24-25-13)23-15(26)9-7-17(18,19)8-9/h3-6,9H,7-8H2,1-2H3,(H,20,27)(H2,21,22,23,24,26)/i1D3.
What are the key properties of 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).