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

C21H24ClN7O4S — CID 150342706

IUPAC6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(Cl)c(C(C)(C)O)cn2)cc1Nc1nc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C21H24ClN7O4S/c1-11-6-7-15(34(5,32)33)19(25-11)26-14-9-17(28-29-18(14)20(30)23-4)27-16-8-13(22)12(10-24-16)21(2,3)31/h6-10,31H,1-5H3,(H,23,30)(H2,24,25,26,27,28)/i4D3
InChIKeyGSARVCRQVTZWOS-GKOSEXJESA-N
MW509.01 g/mol
LogP2.71
Rot. Bonds8

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

6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 150342706) has the molecular formula C21H24ClN7O4S and a molecular weight of 509.01 g/mol. Its IUPAC name is 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID150342706
Molecular FormulaC21H24ClN7O4S
Molecular Weight509.01 g/mol
Exact Mass508.15
IUPAC Name6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(Cl)c(C(C)(C)O)cn2)cc1Nc1nc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C21H24ClN7O4S/c1-11-6-7-15(34(5,32)33)19(25-11)26-14-9-17(28-29-18(14)20(30)23-4)27-16-8-13(22)12(10-24-16)21(2,3)31/h6-10,31H,1-5H3,(H,23,30)(H2,24,25,26,27,28)/i4D3
InChIKeyGSARVCRQVTZWOS-GKOSEXJESA-N
XLogP2.71
TPSA159.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 150342706) is 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(Cl)c(C(C)(C)O)cn2)cc1Nc1nc(C)ccc1S(C)(=O)=O.
What is the InChIKey of 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is GSARVCRQVTZWOS-GKOSEXJESA-N. The full InChI is InChI=1S/C21H24ClN7O4S/c1-11-6-7-15(34(5,32)33)19(25-11)26-14-9-17(28-29-18(14)20(30)23-4)27-16-8-13(22)12(10-24-16)21(2,3)31/h6-10,31H,1-5H3,(H,23,30)(H2,24,25,26,27,28)/i4D3.
What are the key properties of 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 150342706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).