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

C21H18F3N7O2S — CID 134455454

IUPAC2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2cc3c(nn2)CCC3)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C21H18F3N7O2S/c1-34(32,33)15-8-11(22)5-6-13(15)25-14-9-16(27-20-18(14)28-21(29-20)19(23)24)26-17-7-10-3-2-4-12(10)30-31-17/h5-9,19H,2-4H2,1H3,(H3,25,26,27,28,29,31)
InChIKeyWNKVUTWJRSCTLD-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.20
Rot. Bonds6

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

2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455454) has the molecular formula C21H18F3N7O2S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455454
Molecular FormulaC21H18F3N7O2S
Molecular Weight489.48 g/mol
Exact Mass489.12
IUPAC Name2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2cc3c(nn2)CCC3)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C21H18F3N7O2S/c1-34(32,33)15-8-11(22)5-6-13(15)25-14-9-16(27-20-18(14)28-21(29-20)19(23)24)26-17-7-10-3-2-4-12(10)30-31-17/h5-9,19H,2-4H2,1H3,(H3,25,26,27,28,29,31)
InChIKeyWNKVUTWJRSCTLD-UHFFFAOYSA-N
XLogP4.20
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455454) is 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is CS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2cc3c(nn2)CCC3)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is WNKVUTWJRSCTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2S/c1-34(32,33)15-8-11(22)5-6-13(15)25-14-9-16(27-20-18(14)28-21(29-20)19(23)24)26-17-7-10-3-2-4-12(10)30-31-17/h5-9,19H,2-4H2,1H3,(H3,25,26,27,28,29,31).
What are the key properties of 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 489.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).