5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane

C21H27ClF2IN4OPS — CID 142334795

IUPAC5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane
SMILESC1CCOCC1.CC.CSc1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C14H11ClF2IN4PS.C5H10O.C2H6/c1-24-9-5-3-2-4-7(9)19-8-6-10(15)20-13-11(8)21-14(12(16)17)22(13)23-18;1-2-4-6-5-3-1;1-2/h2-6,12,23H,1H3,(H,19,20);1-5H2;1-2H3
InChIKeyARVMAXPUYZGMQX-UHFFFAOYSA-N
MW614.87 g/mol
LogP8.49
Rot. Bonds5

About 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane

5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane (PubChem CID 142334795) has the molecular formula C21H27ClF2IN4OPS and a molecular weight of 614.87 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane
PubChem CID142334795
Molecular FormulaC21H27ClF2IN4OPS
Molecular Weight614.87 g/mol
Exact Mass614.03
IUPAC Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane
SMILESC1CCOCC1.CC.CSc1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C14H11ClF2IN4PS.C5H10O.C2H6/c1-24-9-5-3-2-4-7(9)19-8-6-10(15)20-13-11(8)21-14(12(16)17)22(13)23-18;1-2-4-6-5-3-1;1-2/h2-6,12,23H,1H3,(H,19,20);1-5H2;1-2H3
InChIKeyARVMAXPUYZGMQX-UHFFFAOYSA-N
XLogP8.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane?
The IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane (CID 142334795) is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane is C1CCOCC1.CC.CSc1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane?
The InChIKey is ARVMAXPUYZGMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2IN4PS.C5H10O.C2H6/c1-24-9-5-3-2-4-7(9)19-8-6-10(15)20-13-11(8)21-14(12(16)17)22(13)23-18;1-2-4-6-5-3-1;1-2/h2-6,12,23H,1H3,(H,19,20);1-5H2;1-2H3.
What are the key properties of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane?
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane has a molecular weight of 614.87 g/mol, XLogP of 8.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridin-7-amine;ethane;oxane is sourced from PubChem (CID 142334795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).