4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C24H22F2N6OS — CID 155180859

IUPAC4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCSNc1cc(-c2cn(C)c(=O)c3[nH]ccc23)nc2c1nc(C)n2Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H22F2N6OS/c1-4-34-30-20-10-19(18-12-31(3)24(33)21-17(18)5-6-27-21)29-23-22(20)28-13(2)32(23)11-14-7-15(25)9-16(26)8-14/h5-10,12,27H,4,11H2,1-3H3,(H,29,30)
InChIKeyUBBJZHRDTGMDJE-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.99
Rot. Bonds6

About 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 155180859) has the molecular formula C24H22F2N6OS and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID155180859
Molecular FormulaC24H22F2N6OS
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Name4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCSNc1cc(-c2cn(C)c(=O)c3[nH]ccc23)nc2c1nc(C)n2Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H22F2N6OS/c1-4-34-30-20-10-19(18-12-31(3)24(33)21-17(18)5-6-27-21)29-23-22(20)28-13(2)32(23)11-14-7-15(25)9-16(26)8-14/h5-10,12,27H,4,11H2,1-3H3,(H,29,30)
InChIKeyUBBJZHRDTGMDJE-UHFFFAOYSA-N
XLogP4.99
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 155180859) is 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CCSNc1cc(-c2cn(C)c(=O)c3[nH]ccc23)nc2c1nc(C)n2Cc1cc(F)cc(F)c1.
What is the InChIKey of 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is UBBJZHRDTGMDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6OS/c1-4-34-30-20-10-19(18-12-31(3)24(33)21-17(18)5-6-27-21)29-23-22(20)28-13(2)32(23)11-14-7-15(25)9-16(26)8-14/h5-10,12,27H,4,11H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 480.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-difluorophenyl)methyl]-7-(ethylsulfanylamino)-2-methylimidazo[4,5-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155180859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).