2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

C20H18F3N7O3S — CID 134455446

IUPAC2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOCc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1
InChIInChI=1S/C20H18F3N7O3S/c1-33-9-11-4-6-15(30-29-11)25-16-8-13(17-19(26-16)28-20(27-17)18(22)23)24-12-5-3-10(21)7-14(12)34(2,31)32/h3-8,18H,9H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyOTMAFTUGJXORGI-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.86
Rot. Bonds8

About 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455446) has the molecular formula C20H18F3N7O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455446
Molecular FormulaC20H18F3N7O3S
Molecular Weight493.47 g/mol
Exact Mass493.11
IUPAC Name2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOCc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1
InChIInChI=1S/C20H18F3N7O3S/c1-33-9-11-4-6-15(30-29-11)25-16-8-13(17-19(26-16)28-20(27-17)18(22)23)24-12-5-3-10(21)7-14(12)34(2,31)32/h3-8,18H,9H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyOTMAFTUGJXORGI-UHFFFAOYSA-N
XLogP3.86
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455446) is 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is COCc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1.
What is the InChIKey of 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is OTMAFTUGJXORGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O3S/c1-33-9-11-4-6-15(30-29-11)25-16-8-13(17-19(26-16)28-20(27-17)18(22)23)24-12-5-3-10(21)7-14(12)34(2,31)32/h3-8,18H,9H2,1-2H3,(H3,24,25,26,27,28,30).
What are the key properties of 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 493.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-5-N-[6-(methoxymethyl)pyridazin-3-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).