4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

C30H34F2N4O8S2 — CID 164873519

IUPAC4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C=C(\C=N\C1C(O)C(CO)OC(SSC2OC(CO)C(O)C(n3cc(-c4cccc(F)c4)cn3)C2O)C1O)c1cccc(F)c1
InChIInChI=1S/C30H34F2N4O8S2/c31-19-5-1-3-15(7-19)17(9-33)10-34-23-25(39)21(13-37)43-29(27(23)41)45-46-30-28(42)24(26(40)22(14-38)44-30)36-12-18(11-35-36)16-4-2-6-20(32)8-16/h1-12,21-30,37-42H,13-14,33H2/b17-9+,34-10+
InChIKeyFCJHOCLANYYTME-MEHPMWNISA-N
MW680.75 g/mol
LogP1.07
Rot. Bonds10

About 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 164873519) has the molecular formula C30H34F2N4O8S2 and a molecular weight of 680.75 g/mol. Its IUPAC name is 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID164873519
Molecular FormulaC30H34F2N4O8S2
Molecular Weight680.75 g/mol
Exact Mass680.18
IUPAC Name4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C=C(\C=N\C1C(O)C(CO)OC(SSC2OC(CO)C(O)C(n3cc(-c4cccc(F)c4)cn3)C2O)C1O)c1cccc(F)c1
InChIInChI=1S/C30H34F2N4O8S2/c31-19-5-1-3-15(7-19)17(9-33)10-34-23-25(39)21(13-37)43-29(27(23)41)45-46-30-28(42)24(26(40)22(14-38)44-30)36-12-18(11-35-36)16-4-2-6-20(32)8-16/h1-12,21-30,37-42H,13-14,33H2/b17-9+,34-10+
InChIKeyFCJHOCLANYYTME-MEHPMWNISA-N
XLogP1.07
TPSA196.04 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 51.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 164873519) is 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is N/C=C(\C=N\C1C(O)C(CO)OC(SSC2OC(CO)C(O)C(n3cc(-c4cccc(F)c4)cn3)C2O)C1O)c1cccc(F)c1.
What is the InChIKey of 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is FCJHOCLANYYTME-MEHPMWNISA-N. The full InChI is InChI=1S/C30H34F2N4O8S2/c31-19-5-1-3-15(7-19)17(9-33)10-34-23-25(39)21(13-37)43-29(27(23)41)45-46-30-28(42)24(26(40)22(14-38)44-30)36-12-18(11-35-36)16-4-2-6-20(32)8-16/h1-12,21-30,37-42H,13-14,33H2/b17-9+,34-10+.
What are the key properties of 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 680.75 g/mol, XLogP of 1.07, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 164873519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).