4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C19H21N7O3S — CID 171456772

IUPAC4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)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)cc1Nc1nccc2c1S(C)(=O)=NC2
InChIInChI=1S/C19H21N7O3S/c1-20-18(28)14-12(23-16-15-10(3-6-21-16)9-22-30(15,2)29)7-13(25-26-14)24-17(27)11-8-19(11)4-5-19/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,20,28)(H2,21,23,24,25,27)/t11-,30?/m1/s1/i1D3
InChIKeyVRTFXVFZCQBPOY-MXJWKBTOSA-N
MW430.51 g/mol
LogP1.68
Rot. Bonds6

About 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 171456772) has the molecular formula C19H21N7O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID171456772
Molecular FormulaC19H21N7O3S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)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)cc1Nc1nccc2c1S(C)(=O)=NC2
InChIInChI=1S/C19H21N7O3S/c1-20-18(28)14-12(23-16-15-10(3-6-21-16)9-22-30(15,2)29)7-13(25-26-14)24-17(27)11-8-19(11)4-5-19/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,20,28)(H2,21,23,24,25,27)/t11-,30?/m1/s1/i1D3
InChIKeyVRTFXVFZCQBPOY-MXJWKBTOSA-N
XLogP1.68
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 171456772) is 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)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)cc1Nc1nccc2c1S(C)(=O)=NC2.
What is the InChIKey of 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is VRTFXVFZCQBPOY-MXJWKBTOSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-20-18(28)14-12(23-16-15-10(3-6-21-16)9-22-30(15,2)29)7-13(25-26-14)24-17(27)11-8-19(11)4-5-19/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,20,28)(H2,21,23,24,25,27)/t11-,30?/m1/s1/i1D3.
What are the key properties of 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-1-oxo-3H-[1,2]thiazolo[5,4-c]pyridin-7-yl)amino]-6-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 171456772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).