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

C23H23ClF2N6OS — CID 134455924

IUPAC5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCSc1cc(-c2ccn(C)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C23H23ClF2N6OS/c1-31-9-8-14(30-31)13-6-7-15(17(11-13)34-2)27-16-12-18(24)28-22-20(16)29-23(21(25)26)32(22)19-5-3-4-10-33-19/h6-9,11-12,19,21H,3-5,10H2,1-2H3,(H,27,28)
InChIKeyCCCAVEARJBGLJF-UHFFFAOYSA-N
MW504.99 g/mol
LogP6.59
Rot. Bonds6

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

5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455924) has the molecular formula C23H23ClF2N6OS and a molecular weight of 504.99 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455924
Molecular FormulaC23H23ClF2N6OS
Molecular Weight504.99 g/mol
Exact Mass504.13
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCSc1cc(-c2ccn(C)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C23H23ClF2N6OS/c1-31-9-8-14(30-31)13-6-7-15(17(11-13)34-2)27-16-12-18(24)28-22-20(16)29-23(21(25)26)32(22)19-5-3-4-10-33-19/h6-9,11-12,19,21H,3-5,10H2,1-2H3,(H,27,28)
InChIKeyCCCAVEARJBGLJF-UHFFFAOYSA-N
XLogP6.59
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-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-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455924) is 5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CSc1cc(-c2ccn(C)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is CCCAVEARJBGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6OS/c1-31-9-8-14(30-31)13-6-7-15(17(11-13)34-2)27-16-12-18(24)28-22-20(16)29-23(21(25)26)32(22)19-5-3-4-10-33-19/h6-9,11-12,19,21H,3-5,10H2,1-2H3,(H,27,28).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[4-(1-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 504.99 g/mol, XLogP of 6.59, 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-methylpyrazol-3-yl)-2-methylsulfanylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).