4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide

C19H21BrN8O3S — CID 176774503

IUPAC4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
SMILESCN=S(C)(=O)c1cc2c(Br)c[nH]c2nc1Nc1cc(NC(=O)C2CC2)nnc1C(=O)NC
InChIInChI=1S/C19H21BrN8O3S/c1-21-19(30)15-12(7-14(27-28-15)25-18(29)9-4-5-9)24-17-13(32(3,31)22-2)6-10-11(20)8-23-16(10)26-17/h6-9H,4-5H2,1-3H3,(H,21,30)(H3,23,24,25,26,27,29)
InChIKeyAIRCVZIYBWXARI-UHFFFAOYSA-N
MW521.40 g/mol
LogP2.65
Rot. Bonds6

About 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide

4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide (PubChem CID 176774503) has the molecular formula C19H21BrN8O3S and a molecular weight of 521.40 g/mol. Its IUPAC name is 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
PubChem CID176774503
Molecular FormulaC19H21BrN8O3S
Molecular Weight521.40 g/mol
Exact Mass520.06
IUPAC Name4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
SMILESCN=S(C)(=O)c1cc2c(Br)c[nH]c2nc1Nc1cc(NC(=O)C2CC2)nnc1C(=O)NC
InChIInChI=1S/C19H21BrN8O3S/c1-21-19(30)15-12(7-14(27-28-15)25-18(29)9-4-5-9)24-17-13(32(3,31)22-2)6-10-11(20)8-23-16(10)26-17/h6-9H,4-5H2,1-3H3,(H,21,30)(H3,23,24,25,26,27,29)
InChIKeyAIRCVZIYBWXARI-UHFFFAOYSA-N
XLogP2.65
TPSA154.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-carbamoyl-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 176774476
6-(cyclopropanecarbonylamino)-4-(2-cyclopropylsulfonylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171612375
6-[(3,3-difluorocyclobutanecarbonyl)amino]-N-methyl-4-[(3-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxamide
CID 158488350
4-amino-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 153055210
6-(cyclopropanecarbonylamino)-4-[[5-(2-hydroxypropan-2-yl)-3-methylsulfonyl-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171456823
6-chloro-4-[[3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]amino]-N-methylpyridazine-3-carboxamide
CID 176774472
6-(cyclopropanecarbonylamino)-4-ethenyl-N-methylpyridazine-3-carboxamide
CID 177347381
6-(cyclopropanecarbonylamino)-4-[[4-[5-[(1S)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-3-methoxy-2-pyridinyl]amino]-N-methylpyridazine-3-carboxamide
CID 160880208
4-[3-[[4-(cyclopentanecarbonylamino)phenyl]carbamoyl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 171347552
tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate
CID 176774528
N-[5-(methylamino)-6-propanoylpyridazin-3-yl]cyclopropanecarboxamide
CID 177347902
4-[[6-(azetidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide;hydrochloride
CID 165177729

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The IUPAC name of 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide (CID 176774503) is 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide is CN=S(C)(=O)c1cc2c(Br)c[nH]c2nc1Nc1cc(NC(=O)C2CC2)nnc1C(=O)NC.
What is the InChIKey of 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The InChIKey is AIRCVZIYBWXARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN8O3S/c1-21-19(30)15-12(7-14(27-28-15)25-18(29)9-4-5-9)24-17-13(32(3,31)22-2)6-10-11(20)8-23-16(10)26-17/h6-9H,4-5H2,1-3H3,(H,21,30)(H3,23,24,25,26,27,29).
What are the key properties of 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide has a molecular weight of 521.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 176774503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).