5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane

C21H25ClF2IN6PS — CID 142334852

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESC=C/C(=N\N(C)C)c1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3PI)c(SC)c1.CC
InChIInChI=1S/C19H19ClF2IN6PS.C2H6/c1-5-11(27-28(2)3)10-6-7-12(14(8-10)31-4)24-13-9-15(20)25-18-16(13)26-19(17(21)22)29(18)30-23;1-2/h5-9,17,30H,1H2,2-4H3,(H,24,25);1-2H3/b27-11+;
InChIKeyLKJHJDWOVKPOMW-WVNJMUEZSA-N
MW624.87 g/mol
LogP7.76
Rot. Bonds8

About 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142334852) has the molecular formula C21H25ClF2IN6PS and a molecular weight of 624.87 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142334852
Molecular FormulaC21H25ClF2IN6PS
Molecular Weight624.87 g/mol
Exact Mass624.03
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESC=C/C(=N\N(C)C)c1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3PI)c(SC)c1.CC
InChIInChI=1S/C19H19ClF2IN6PS.C2H6/c1-5-11(27-28(2)3)10-6-7-12(14(8-10)31-4)24-13-9-15(20)25-18-16(13)26-19(17(21)22)29(18)30-23;1-2/h5-9,17,30H,1H2,2-4H3,(H,24,25);1-2H3/b27-11+;
InChIKeyLKJHJDWOVKPOMW-WVNJMUEZSA-N
XLogP7.76
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane (CID 142334852) is 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane is C=C/C(=N\N(C)C)c1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3PI)c(SC)c1.CC.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is LKJHJDWOVKPOMW-WVNJMUEZSA-N. The full InChI is InChI=1S/C19H19ClF2IN6PS.C2H6/c1-5-11(27-28(2)3)10-6-7-12(14(8-10)31-4)24-13-9-15(20)25-18-16(13)26-19(17(21)22)29(18)30-23;1-2/h5-9,17,30H,1H2,2-4H3,(H,24,25);1-2H3/b27-11+;.
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-2-(difluoromethyl)-N-[4-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 624.87 g/mol, XLogP of 7.76, 8 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-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142334852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).