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

C21H19F2N7O2S — CID 134455326

IUPAC2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1ccccc1Nc1cc(Nc2cc3c(nn2)CCC3)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C21H19F2N7O2S/c1-33(31,32)15-8-3-2-6-13(15)24-14-10-16(26-20-18(14)27-21(28-20)19(22)23)25-17-9-11-5-4-7-12(11)29-30-17/h2-3,6,8-10,19H,4-5,7H2,1H3,(H3,24,25,26,27,28,30)
InChIKeyXDUHOISIKCHUEP-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.06
Rot. Bonds6

About 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455326) has the molecular formula C21H19F2N7O2S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455326
Molecular FormulaC21H19F2N7O2S
Molecular Weight471.49 g/mol
Exact Mass471.13
IUPAC Name2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1ccccc1Nc1cc(Nc2cc3c(nn2)CCC3)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C21H19F2N7O2S/c1-33(31,32)15-8-3-2-6-13(15)24-14-10-16(26-20-18(14)27-21(28-20)19(22)23)25-17-9-11-5-4-7-12(11)29-30-17/h2-3,6,8-10,19H,4-5,7H2,1H3,(H3,24,25,26,27,28,30)
InChIKeyXDUHOISIKCHUEP-UHFFFAOYSA-N
XLogP4.06
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455326) is 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(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-(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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is CS(=O)(=O)c1ccccc1Nc1cc(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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is XDUHOISIKCHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2S/c1-33(31,32)15-8-3-2-6-13(15)24-14-10-16(26-20-18(14)27-21(28-20)19(22)23)25-17-9-11-5-4-7-12(11)29-30-17/h2-3,6,8-10,19H,4-5,7H2,1H3,(H3,24,25,26,27,28,30).
What are the key properties of 2-(difluoromethyl)-5-N-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)-7-N-(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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 471.49 g/mol, XLogP of 4.06, 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-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).