5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane

C23H28ClF2IN5PS2 — CID 142335052

IUPAC5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CC.CSc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C19H16ClF2IN5PS2.2C2H6/c1-8-9(2)31-19(24-8)10-4-5-11(13(6-10)30-3)25-12-7-14(20)26-17-15(12)27-18(16(21)22)28(17)29-23;2*1-2/h4-7,16,29H,1-3H3,(H,25,26);2*1-2H3
InChIKeyROMSNKHIYGOKGR-UHFFFAOYSA-N
MW669.97 g/mol
LogP10.07
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142335052) has the molecular formula C23H28ClF2IN5PS2 and a molecular weight of 669.97 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142335052
Molecular FormulaC23H28ClF2IN5PS2
Molecular Weight669.97 g/mol
Exact Mass669.02
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CC.CSc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C19H16ClF2IN5PS2.2C2H6/c1-8-9(2)31-19(24-8)10-4-5-11(13(6-10)30-3)25-12-7-14(20)26-17-15(12)27-18(16(21)22)28(17)29-23;2*1-2/h4-7,16,29H,1-3H3,(H,25,26);2*1-2H3
InChIKeyROMSNKHIYGOKGR-UHFFFAOYSA-N
XLogP10.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane (CID 142335052) is 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane is CC.CC.CSc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is ROMSNKHIYGOKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2IN5PS2.2C2H6/c1-8-9(2)31-19(24-8)10-4-5-11(13(6-10)30-3)25-12-7-14(20)26-17-15(12)27-18(16(21)22)28(17)29-23;2*1-2/h4-7,16,29H,1-3H3,(H,25,26);2*1-2H3.
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 669.97 g/mol, XLogP of 10.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).