5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C27H26F4N6O3S — CID 134456323

IUPAC5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(n2)C(F)(F)CC3)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C27H26F4N6O3S/c1-41(38,39)18-7-3-2-6-16(18)32-17-14-20(33-19-10-9-15-11-12-27(30,31)23(15)34-19)35-25-22(17)36-26(24(28)29)37(25)21-8-4-5-13-40-21/h2-3,6-7,9-10,14,21,24H,4-5,8,11-13H2,1H3,(H2,32,33,34,35)
InChIKeySSGLQADDXUHSEY-UHFFFAOYSA-N
MW590.60 g/mol
LogP6.39
Rot. Bonds7

About 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456323) has the molecular formula C27H26F4N6O3S and a molecular weight of 590.60 g/mol. Its IUPAC name is 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456323
Molecular FormulaC27H26F4N6O3S
Molecular Weight590.60 g/mol
Exact Mass590.17
IUPAC Name5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(n2)C(F)(F)CC3)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C27H26F4N6O3S/c1-41(38,39)18-7-3-2-6-16(18)32-17-14-20(33-19-10-9-15-11-12-27(30,31)23(15)34-19)35-25-22(17)36-26(24(28)29)37(25)21-8-4-5-13-40-21/h2-3,6-7,9-10,14,21,24H,4-5,8,11-13H2,1H3,(H2,32,33,34,35)
InChIKeySSGLQADDXUHSEY-UHFFFAOYSA-N
XLogP6.39
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456323) is 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(n2)C(F)(F)CC3)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is SSGLQADDXUHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O3S/c1-41(38,39)18-7-3-2-6-16(18)32-17-14-20(33-19-10-9-15-11-12-27(30,31)23(15)34-19)35-25-22(17)36-26(24(28)29)37(25)21-8-4-5-13-40-21/h2-3,6-7,9-10,14,21,24H,4-5,8,11-13H2,1H3,(H2,32,33,34,35).
What are the key properties of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 590.60 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-(difluoromethyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).