4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C16H17ClN6O4S — CID 170678247

IUPAC4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ncc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H17ClN6O4S/c1-18-16(25)13-10(6-12(22-23-13)21-15(24)8-3-4-8)20-14-11(28(2,26)27)5-9(17)7-19-14/h5-8H,3-4H2,1-2H3,(H,18,25)(H2,19,20,21,22,24)/i1D3
InChIKeyQZZGWCBTIULDRA-FIBGUPNXSA-N
MW427.89 g/mol
LogP1.38
Rot. Bonds7

About 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 170678247) has the molecular formula C16H17ClN6O4S and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID170678247
Molecular FormulaC16H17ClN6O4S
Molecular Weight427.89 g/mol
Exact Mass427.09
IUPAC Name4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ncc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H17ClN6O4S/c1-18-16(25)13-10(6-12(22-23-13)21-15(24)8-3-4-8)20-14-11(28(2,26)27)5-9(17)7-19-14/h5-8H,3-4H2,1-2H3,(H,18,25)(H2,19,20,21,22,24)/i1D3
InChIKeyQZZGWCBTIULDRA-FIBGUPNXSA-N
XLogP1.38
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide
CID 138756257
Tyk2-IN-7
CID 138911330
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155566039
US11021475, Example 4
CID 75201911
US11021475, Example 5
CID 75201912
US11021475, Example 10
CID 162369514
6-(cyclopropanecarbonylamino)-4-[(5-cyclopropyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171456826
Lomedeucitinib
CID 138620496
(S)-Lomedeucitinib
CID 138620494
6-[[5-(difluoromethyl)pyridin-2-yl]amino]-4-[(3-methylsulfonylpyridin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 138620469
6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfonylpyridin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 138620514
6-[(3,3-difluorocyclobutanecarbonyl)amino]-4-[(3-methylsulfinylpyridin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 138620521

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 170678247) is 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ncc(Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is QZZGWCBTIULDRA-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H17ClN6O4S/c1-18-16(25)13-10(6-12(22-23-13)21-15(24)8-3-4-8)20-14-11(28(2,26)27)5-9(17)7-19-14/h5-8H,3-4H2,1-2H3,(H,18,25)(H2,19,20,21,22,24)/i1D3.
What are the key properties of 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-methylsulfonyl-2-pyridinyl)amino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 170678247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).