4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C18H20N6O2S — CID 138620461

IUPAC4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@H]2CC23CC3)cc1Nc1ncccc1SC
InChIInChI=1S/C18H20N6O2S/c1-19-17(26)14-11(21-15-12(27-2)4-3-7-20-15)8-13(23-24-14)22-16(25)10-9-18(10)5-6-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/t10-/m1/s1/i1D3
InChIKeySQUQNXDTUTYWMC-WQRHAFOGSA-N
MW387.48 g/mol
LogP2.44
Rot. Bonds7

About 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620461) has the molecular formula C18H20N6O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138620461
Molecular FormulaC18H20N6O2S
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@H]2CC23CC3)cc1Nc1ncccc1SC
InChIInChI=1S/C18H20N6O2S/c1-19-17(26)14-11(21-15-12(27-2)4-3-7-20-15)8-13(23-24-14)22-16(25)10-9-18(10)5-6-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/t10-/m1/s1/i1D3
InChIKeySQUQNXDTUTYWMC-WQRHAFOGSA-N
XLogP2.44
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620461) is 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@H]2CC23CC3)cc1Nc1ncccc1SC.
What is the InChIKey of 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is SQUQNXDTUTYWMC-WQRHAFOGSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-19-17(26)14-11(21-15-12(27-2)4-3-7-20-15)8-13(23-24-14)22-16(25)10-9-18(10)5-6-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/t10-/m1/s1/i1D3.
What are the key properties of 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanyl-2-pyridinyl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).