5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine

C14H10ClF3IN4PS — CID 142334254

IUPAC5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine
SMILESCSc1cc(F)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C14H10ClF3IN4PS/c1-25-9-4-6(16)2-3-7(9)20-8-5-10(15)21-13-11(8)22-14(12(17)18)23(13)24-19/h2-5,12,24H,1H3,(H,20,21)
InChIKeyCKRTXUVJRWZLRL-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.42
Rot. Bonds5

About 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine (PubChem CID 142334254) has the molecular formula C14H10ClF3IN4PS and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine
PubChem CID142334254
Molecular FormulaC14H10ClF3IN4PS
Molecular Weight516.65 g/mol
Exact Mass515.90
IUPAC Name5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine
SMILESCSc1cc(F)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C14H10ClF3IN4PS/c1-25-9-4-6(16)2-3-7(9)20-8-5-10(15)21-13-11(8)22-14(12(17)18)23(13)24-19/h2-5,12,24H,1H3,(H,20,21)
InChIKeyCKRTXUVJRWZLRL-UHFFFAOYSA-N
XLogP6.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine (CID 142334254) is 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine is CSc1cc(F)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
The InChIKey is CKRTXUVJRWZLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3IN4PS/c1-25-9-4-6(16)2-3-7(9)20-8-5-10(15)21-13-11(8)22-14(12(17)18)23(13)24-19/h2-5,12,24H,1H3,(H,20,21).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine has a molecular weight of 516.65 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-(4-fluoro-2-methylsulfanylphenyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 142334254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).