(5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane

C32H40F2N7O2S+ — CID 164593726

IUPAC(5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane
SMILESC/C=C1/C=C(c2c(F)ccc(N[N+](O)(S)c3cc(C#N)cnc3OC)c2F)C=CN1/C(=C\CCC)c1ncc[nH]1.CC.CC
InChIInChI=1S/C28H28F2N7O2S.2C2H6/c1-4-6-7-23(27-32-11-12-33-27)36-13-10-19(15-20(36)5-2)25-21(29)8-9-22(26(25)30)35-37(38,40)24-14-18(16-31)17-34-28(24)39-3;2*1-2/h5,7-15,17,35,38,40H,4,6H2,1-3H3,(H,32,33);2*1-2H3/q+1;;/b20-5-,23-7-;;
InChIKeyLAGRGPXOGQKFEF-POSSNSFGSA-N
MW624.78 g/mol
LogP8.54
Rot. Bonds9

About (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane

(5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane (PubChem CID 164593726) has the molecular formula C32H40F2N7O2S+ and a molecular weight of 624.78 g/mol. Its IUPAC name is (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane.

Molecular Properties

Compound Name(5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane
PubChem CID164593726
Molecular FormulaC32H40F2N7O2S+
Molecular Weight624.78 g/mol
Exact Mass624.29
IUPAC Name(5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane
SMILESC/C=C1/C=C(c2c(F)ccc(N[N+](O)(S)c3cc(C#N)cnc3OC)c2F)C=CN1/C(=C\CCC)c1ncc[nH]1.CC.CC
InChIInChI=1S/C28H28F2N7O2S.2C2H6/c1-4-6-7-23(27-32-11-12-33-27)36-13-10-19(15-20(36)5-2)25-21(29)8-9-22(26(25)30)35-37(38,40)24-14-18(16-31)17-34-28(24)39-3;2*1-2/h5,7-15,17,35,38,40H,4,6H2,1-3H3,(H,32,33);2*1-2H3/q+1;;/b20-5-,23-7-;;
InChIKeyLAGRGPXOGQKFEF-POSSNSFGSA-N
XLogP8.54
TPSA110.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane?
The IUPAC name of (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane (CID 164593726) is (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane.
What is the SMILES notation for (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane?
The canonical SMILES for (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane is C/C=C1/C=C(c2c(F)ccc(N[N+](O)(S)c3cc(C#N)cnc3OC)c2F)C=CN1/C(=C\CCC)c1ncc[nH]1.CC.CC.
What is the InChIKey of (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane?
The InChIKey is LAGRGPXOGQKFEF-POSSNSFGSA-N. The full InChI is InChI=1S/C28H28F2N7O2S.2C2H6/c1-4-6-7-23(27-32-11-12-33-27)36-13-10-19(15-20(36)5-2)25-21(29)8-9-22(26(25)30)35-37(38,40)24-14-18(16-31)17-34-28(24)39-3;2*1-2/h5,7-15,17,35,38,40H,4,6H2,1-3H3,(H,32,33);2*1-2H3/q+1;;/b20-5-,23-7-;;.
What are the key properties of (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane?
(5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane has a molecular weight of 624.78 g/mol, XLogP of 8.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-methoxy-3-pyridinyl)-[3-[(2Z)-2-ethylidene-1-[(Z)-1-(1H-imidazol-2-yl)pent-1-enyl]-4-pyridinyl]-2,4-difluoroanilino]-hydroxy-sulfanylazanium;ethane is sourced from PubChem (CID 164593726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).