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

C25H25ClF2N6O3S — CID 134455740

IUPAC5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(-c2ccn(C3CC3)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C25H25ClF2N6O3S/c1-38(35,36)19-12-14(16-9-10-33(32-16)15-6-7-15)5-8-17(19)29-18-13-20(26)30-24-22(18)31-25(23(27)28)34(24)21-4-2-3-11-37-21/h5,8-10,12-13,15,21,23H,2-4,6-7,11H2,1H3,(H,29,30)
InChIKeyJZTNPLKWFOQMRL-UHFFFAOYSA-N
MW563.03 g/mol
LogP6.07
Rot. Bonds7

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

5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455740) has the molecular formula C25H25ClF2N6O3S and a molecular weight of 563.03 g/mol. Its IUPAC name is 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455740
Molecular FormulaC25H25ClF2N6O3S
Molecular Weight563.03 g/mol
Exact Mass562.14
IUPAC Name5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(-c2ccn(C3CC3)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C25H25ClF2N6O3S/c1-38(35,36)19-12-14(16-9-10-33(32-16)15-6-7-15)5-8-17(19)29-18-13-20(26)30-24-22(18)31-25(23(27)28)34(24)21-4-2-3-11-37-21/h5,8-10,12-13,15,21,23H,2-4,6-7,11H2,1H3,(H,29,30)
InChIKeyJZTNPLKWFOQMRL-UHFFFAOYSA-N
XLogP6.07
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455740) is 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc(-c2ccn(C3CC3)n2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is JZTNPLKWFOQMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O3S/c1-38(35,36)19-12-14(16-9-10-33(32-16)15-6-7-15)5-8-17(19)29-18-13-20(26)30-24-22(18)31-25(23(27)28)34(24)21-4-2-3-11-37-21/h5,8-10,12-13,15,21,23H,2-4,6-7,11H2,1H3,(H,29,30).
What are the key properties of 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 563.03 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(1-cyclopropylpyrazol-3-yl)-2-methylsulfonylphenyl]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).