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

C27H28F2N6O3S — CID 134456861

IUPAC5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Nc3ccc4c(n3)C(F)(F)CC4)nc2n1C1CCCCO1
InChIInChI=1S/C27H28F2N6O3S/c1-16-30-24-19(31-18-7-3-4-8-20(18)39(2,36)37)15-22(34-26(24)35(16)23-9-5-6-14-38-23)32-21-11-10-17-12-13-27(28,29)25(17)33-21/h3-4,7-8,10-11,15,23H,5-6,9,12-14H2,1-2H3,(H2,31,32,33,34)
InChIKeyYOZIGTFLAWGXSV-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.76
Rot. Bonds6

About 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-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-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456861) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-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-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456861
Molecular FormulaC27H28F2N6O3S
Molecular Weight554.62 g/mol
Exact Mass554.19
IUPAC Name5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Nc3ccc4c(n3)C(F)(F)CC4)nc2n1C1CCCCO1
InChIInChI=1S/C27H28F2N6O3S/c1-16-30-24-19(31-18-7-3-4-8-20(18)39(2,36)37)15-22(34-26(24)35(16)23-9-5-6-14-38-23)32-21-11-10-17-12-13-27(28,29)25(17)33-21/h3-4,7-8,10-11,15,23H,5-6,9,12-14H2,1-2H3,(H2,31,32,33,34)
InChIKeyYOZIGTFLAWGXSV-UHFFFAOYSA-N
XLogP5.76
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-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-methyl-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-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456861) is 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-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-methyl-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-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Nc3ccc4c(n3)C(F)(F)CC4)nc2n1C1CCCCO1.
What is the InChIKey of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is YOZIGTFLAWGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-16-30-24-19(31-18-7-3-4-8-20(18)39(2,36)37)15-22(34-26(24)35(16)23-9-5-6-14-38-23)32-21-11-10-17-12-13-27(28,29)25(17)33-21/h3-4,7-8,10-11,15,23H,5-6,9,12-14H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-2-methyl-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-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 554.62 g/mol, XLogP of 5.76, 6 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-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).