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

C19H16ClF2N7O2S — CID 134455426

IUPAC7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1
InChIInChI=1S/C19H16ClF2N7O2S/c1-9-3-6-14(29-28-9)24-15-8-12(16-18(25-15)27-19(26-16)17(21)22)23-11-5-4-10(20)7-13(11)32(2,30)31/h3-8,17H,1-2H3,(H3,23,24,25,26,27,29)
InChIKeyJVMZYLDLTTWXBG-UHFFFAOYSA-N
MW479.90 g/mol
LogP4.54
Rot. Bonds6

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

7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455426) has the molecular formula C19H16ClF2N7O2S and a molecular weight of 479.90 g/mol. Its IUPAC name is 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455426
Molecular FormulaC19H16ClF2N7O2S
Molecular Weight479.90 g/mol
Exact Mass479.07
IUPAC Name7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1
InChIInChI=1S/C19H16ClF2N7O2S/c1-9-3-6-14(29-28-9)24-15-8-12(16-18(25-15)27-19(26-16)17(21)22)23-11-5-4-10(20)7-13(11)32(2,30)31/h3-8,17H,1-2H3,(H3,23,24,25,26,27,29)
InChIKeyJVMZYLDLTTWXBG-UHFFFAOYSA-N
XLogP4.54
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455426) is 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is Cc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nn1.
What is the InChIKey of 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is JVMZYLDLTTWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O2S/c1-9-3-6-14(29-28-9)24-15-8-12(16-18(25-15)27-19(26-16)17(21)22)23-11-5-4-10(20)7-13(11)32(2,30)31/h3-8,17H,1-2H3,(H3,23,24,25,26,27,29).
What are the key properties of 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?
7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 479.90 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).