5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid

C17H14ClF2N5O3S — CID 163814155

IUPAC5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid
SMILESO=C(Nc1cc(Nc2ccc(Cl)cc2S(=O)O)c2[nH]c(C(F)F)nc2n1)C1CC1
InChIInChI=1S/C17H14ClF2N5O3S/c18-8-3-4-9(11(5-8)29(27)28)21-10-6-12(23-17(26)7-1-2-7)22-15-13(10)24-16(25-15)14(19)20/h3-7,14H,1-2H2,(H,27,28)(H3,21,22,23,24,25,26)
InChIKeyGCKLZCWQRLOLQL-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.22
Rot. Bonds6

About 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid

5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid (PubChem CID 163814155) has the molecular formula C17H14ClF2N5O3S and a molecular weight of 441.85 g/mol. Its IUPAC name is 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid
PubChem CID163814155
Molecular FormulaC17H14ClF2N5O3S
Molecular Weight441.85 g/mol
Exact Mass441.05
IUPAC Name5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid
SMILESO=C(Nc1cc(Nc2ccc(Cl)cc2S(=O)O)c2[nH]c(C(F)F)nc2n1)C1CC1
InChIInChI=1S/C17H14ClF2N5O3S/c18-8-3-4-9(11(5-8)29(27)28)21-10-6-12(23-17(26)7-1-2-7)22-15-13(10)24-16(25-15)14(19)20/h3-7,14H,1-2H2,(H,27,28)(H3,21,22,23,24,25,26)
InChIKeyGCKLZCWQRLOLQL-UHFFFAOYSA-N
XLogP4.22
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[7-(4-cyclopropyl-2-dimethylphosphorylanilino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455781
N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134512758
N-[7-(4-cyclobutyl-2-dimethylphosphanylanilino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
CID 142334720
N-[2-(difluoromethyl)-7-[4-(1,4-dioxan-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456300
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-3-fluoro-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456377
N-[2-(difluoromethyl)-7-[4-(3-methylpyrazol-1-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455711
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(1,4,5-trimethylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456409
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
CID 142335087
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfanylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;methanamine
CID 142335158
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-(ethylsulfonylamino)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134495636
N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-(N,S-dimethylsulfonimidoyl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 142334432
N-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455462

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid?
The IUPAC name of 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid (CID 163814155) is 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid?
The canonical SMILES for 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid is O=C(Nc1cc(Nc2ccc(Cl)cc2S(=O)O)c2[nH]c(C(F)F)nc2n1)C1CC1.
What is the InChIKey of 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid?
The InChIKey is GCKLZCWQRLOLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O3S/c18-8-3-4-9(11(5-8)29(27)28)21-10-6-12(23-17(26)7-1-2-7)22-15-13(10)24-16(25-15)14(19)20/h3-7,14H,1-2H2,(H,27,28)(H3,21,22,23,24,25,26).
What are the key properties of 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid?
5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid has a molecular weight of 441.85 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]benzenesulfinic acid is sourced from PubChem (CID 163814155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).