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

C₇₉H₈₀ClF₆N₁₅O₈S₃ — CID 158210581

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

2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 158210581) has the molecular formula C₇₉H₈₀ClF₆N₁₅O₈S₃ and a molecular weight of 1613.25 g/mol. Its IUPAC name is 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 158210581
• Molecular Formula: C₇₉H₈₀ClF₆N₁₅O₈S₃
• Molecular Weight: 1613.25 g/mol
• Exact Mass: 1611.51
• IUPAC Name: 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: CC1=Nc2c(Nc3ccccc3S(C)(=O)=O)cc(Cc3ccc4c(n3)C(F)(F)CC4)nc2C1.Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Cc3ccc4c(n3)C(F)(F)CC4)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(N)nc2n1C1CCCCO1.FC1(F)CCc2ccc(Cl)nc21
• InChI: InChI=1S/C28H29F2N5O3S.C24H22F2N4O2S.C19H23N5O3S.C8H6ClF2N/c1-17-31-25-22(34-21-7-3-4-8-23(21)39(2,36)37)16-20(33-27(25)35(17)24-9-5-6-14-38-24)15-19-11-10-18-12-13-28(29,30)26(18)32-19;1-14-11-19-22(27-14)20(30-18-5-3-4-6-21(18)33(2,31)32)13-17(28-19)12-16-8-7-15-9-10-24(25,26)23(15)29-16;1-12-21-18-14(22-13-7-3-4-8-15(13)28(2,25)26)11-16(20)23-19(18)24(12)17-9-5-6-10-27-17;9-6-2-1-5-3-4-8(10,11)7(5)12-6/h3-4,7-8,10-11,16,24H,5-6,9,12-15H2,1-2H3,(H,33,34);3-8,13H,9-12H2,1-2H3,(H,28,30);3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H3,20,22,23);1-2H,3-4H2
• InChIKey: GCAKDWNIZRALOI-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 308.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.25
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 158210581) is 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is CC1=Nc2c(Nc3ccccc3S(C)(=O)=O)cc(Cc3ccc4c(n3)C(F)(F)CC4)nc2C1.Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(Cc3ccc4c(n3)C(F)(F)CC4)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cc(N)nc2n1C1CCCCO1.FC1(F)CCc2ccc(Cl)nc21.

What is the InChIKey of 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is GCAKDWNIZRALOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3S.C24H22F2N4O2S.C19H23N5O3S.C8H6ClF2N/c1-17-31-25-22(34-21-7-3-4-8-23(21)39(2,36)37)16-20(33-27(25)35(17)24-9-5-6-14-38-24)15-19-11-10-18-12-13-28(29,30)26(18)32-19;1-14-11-19-22(27-14)20(30-18-5-3-4-6-21(18)33(2,31)32)13-17(28-19)12-16-8-7-15-9-10-24(25,26)23(15)29-16;1-12-21-18-14(22-13-7-3-4-8-15(13)28(2,25)26)11-16(20)23-19(18)24(12)17-9-5-6-10-27-17;9-6-2-1-5-3-4-8(10,11)7(5)12-6/h3-4,7-8,10-11,16,24H,5-6,9,12-15H2,1-2H3,(H,33,34);3-8,13H,9-12H2,1-2H3,(H,28,30);3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H3,20,22,23);1-2H,3-4H2.

What are the key properties of 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 1613.25 g/mol, XLogP of 16.45, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5-[(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)methyl]-2-methyl-N-(2-methylsulfonylphenyl)-3H-pyrrolo[3,2-b]pyridin-7-amine;2-methyl-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 158210581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158210581 — identifiers, structure, computed properties (public domain)

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