5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C24H25ClF2N6OS — CID 134455835

About 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455835) has the molecular formula C24H25ClF2N6OS and a molecular weight of 519.02 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455835
• Molecular Formula: C24H25ClF2N6OS
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.15
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: CSc1cc(-c2cc(C)n(C)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
• InChI: InChI=1S/C24H25ClF2N6OS/c1-13-10-16(31-32(13)2)14-7-8-15(18(11-14)35-3)28-17-12-19(25)29-23-21(17)30-24(22(26)27)33(23)20-6-4-5-9-34-20/h7-8,10-12,20,22H,4-6,9H2,1-3H3,(H,28,29)
• InChIKey: MJLYCIQMXHGMBM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 69.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455835) is 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CSc1cc(-c2cc(C)n(C)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is MJLYCIQMXHGMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6OS/c1-13-10-16(31-32(13)2)14-7-8-15(18(11-14)35-3)28-17-12-19(25)29-23-21(17)30-24(22(26)27)33(23)20-6-4-5-9-34-20/h7-8,10-12,20,22H,4-6,9H2,1-3H3,(H,28,29).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 519.02 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).