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

C26H29ClF2N6O4S — CID 134456158

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOCCCn1ccc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C26H29ClF2N6O4S/c1-38-12-5-10-34-11-9-17(33-34)16-7-8-18(20(14-16)40(2,36)37)30-19-15-21(27)31-25-23(19)32-26(24(28)29)35(25)22-6-3-4-13-39-22/h7-9,11,14-15,22,24H,3-6,10,12-13H2,1-2H3,(H,30,31)
InChIKeyOIWFNDYIKOTLME-UHFFFAOYSA-N
MW595.07 g/mol
LogP5.77
Rot. Bonds10

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

5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456158) has the molecular formula C26H29ClF2N6O4S and a molecular weight of 595.07 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456158
Molecular FormulaC26H29ClF2N6O4S
Molecular Weight595.07 g/mol
Exact Mass594.16
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOCCCn1ccc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C26H29ClF2N6O4S/c1-38-12-5-10-34-11-9-17(33-34)16-7-8-18(20(14-16)40(2,36)37)30-19-15-21(27)31-25-23(19)32-26(24(28)29)35(25)22-6-3-4-13-39-22/h7-9,11,14-15,22,24H,3-6,10,12-13H2,1-2H3,(H,30,31)
InChIKeyOIWFNDYIKOTLME-UHFFFAOYSA-N
XLogP5.77
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456158) is 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COCCCn1ccc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is OIWFNDYIKOTLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O4S/c1-38-12-5-10-34-11-9-17(33-34)16-7-8-18(20(14-16)40(2,36)37)30-19-15-21(27)31-25-23(19)32-26(24(28)29)35(25)22-6-3-4-13-39-22/h7-9,11,14-15,22,24H,3-6,10,12-13H2,1-2H3,(H,30,31).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 595.07 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).