(1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium

C17H13ClF3N3O3S — CID 174180522

IUPAC(1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium
SMILESCOc1nc(OCC(F)F)c(F)cc1N[S+]([O-])c1cccc2c(Cl)nccc12
InChIInChI=1S/C17H13ClF3N3O3S/c1-26-17-12(7-11(19)16(23-17)27-8-14(20)21)24-28(25)13-4-2-3-10-9(13)5-6-22-15(10)18/h2-7,14,24H,8H2,1H3
InChIKeySHJANEWQADOTPO-UHFFFAOYSA-N
MW431.82 g/mol
LogP4.21
Rot. Bonds7

About (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium

(1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium (PubChem CID 174180522) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol. Its IUPAC name is (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium.

Molecular Properties

Compound Name(1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium
PubChem CID174180522
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC Name(1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium
SMILESCOc1nc(OCC(F)F)c(F)cc1N[S+]([O-])c1cccc2c(Cl)nccc12
InChIInChI=1S/C17H13ClF3N3O3S/c1-26-17-12(7-11(19)16(23-17)27-8-14(20)21)24-28(25)13-4-2-3-10-9(13)5-6-22-15(10)18/h2-7,14,24H,8H2,1H3
InChIKeySHJANEWQADOTPO-UHFFFAOYSA-N
XLogP4.21
TPSA79.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium?
The IUPAC name of (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium (CID 174180522) is (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium.
What is the SMILES notation for (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium?
The canonical SMILES for (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium is COc1nc(OCC(F)F)c(F)cc1N[S+]([O-])c1cccc2c(Cl)nccc12.
What is the InChIKey of (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium?
The InChIKey is SHJANEWQADOTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S/c1-26-17-12(7-11(19)16(23-17)27-8-14(20)21)24-28(25)13-4-2-3-10-9(13)5-6-22-15(10)18/h2-7,14,24H,8H2,1H3.
What are the key properties of (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium?
(1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium has a molecular weight of 431.82 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-5-yl)-[[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]amino]-oxidosulfanium is sourced from PubChem (CID 174180522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).