(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne

C31H45F2N3O3S — CID 143712738

IUPAC(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne
SMILESC#CC.C/C(F)=C\C=C/C(C)F.CCC(O)c1c[nH]c2ncc(C3C=C(NSC)C=CC3)cc12.COCCOC
InChIInChI=1S/C17H21N3OS.C7H10F2.C4H10O2.C3H4/c1-3-16(21)15-10-19-17-14(15)8-12(9-18-17)11-5-4-6-13(7-11)20-22-2;1-6(8)4-3-5-7(2)9;1-5-3-4-6-2;1-3-2/h4,6-11,16,20-21H,3,5H2,1-2H3,(H,18,19);3-6H,1-2H3;3-4H2,1-2H3;1H,2H3/b;4-3-,7-5+;;
InChIKeyXULOTIJMGBPGCR-USTLQIRDSA-N
MW577.78 g/mol
LogP7.49
Rot. Bonds10

About (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne

(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne (PubChem CID 143712738) has the molecular formula C31H45F2N3O3S and a molecular weight of 577.78 g/mol. Its IUPAC name is (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne.

Molecular Properties

Compound Name(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne
PubChem CID143712738
Molecular FormulaC31H45F2N3O3S
Molecular Weight577.78 g/mol
Exact Mass577.31
IUPAC Name(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne
SMILESC#CC.C/C(F)=C\C=C/C(C)F.CCC(O)c1c[nH]c2ncc(C3C=C(NSC)C=CC3)cc12.COCCOC
InChIInChI=1S/C17H21N3OS.C7H10F2.C4H10O2.C3H4/c1-3-16(21)15-10-19-17-14(15)8-12(9-18-17)11-5-4-6-13(7-11)20-22-2;1-6(8)4-3-5-7(2)9;1-5-3-4-6-2;1-3-2/h4,6-11,16,20-21H,3,5H2,1-2H3,(H,18,19);3-6H,1-2H3;3-4H2,1-2H3;1H,2H3/b;4-3-,7-5+;;
InChIKeyXULOTIJMGBPGCR-USTLQIRDSA-N
XLogP7.49
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne?
The IUPAC name of (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne (CID 143712738) is (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne.
What is the SMILES notation for (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne?
The canonical SMILES for (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne is C#CC.C/C(F)=C\C=C/C(C)F.CCC(O)c1c[nH]c2ncc(C3C=C(NSC)C=CC3)cc12.COCCOC.
What is the InChIKey of (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne?
The InChIKey is XULOTIJMGBPGCR-USTLQIRDSA-N. The full InChI is InChI=1S/C17H21N3OS.C7H10F2.C4H10O2.C3H4/c1-3-16(21)15-10-19-17-14(15)8-12(9-18-17)11-5-4-6-13(7-11)20-22-2;1-6(8)4-3-5-7(2)9;1-5-3-4-6-2;1-3-2/h4,6-11,16,20-21H,3,5H2,1-2H3,(H,18,19);3-6H,1-2H3;3-4H2,1-2H3;1H,2H3/b;4-3-,7-5+;;.
What are the key properties of (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne?
(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne has a molecular weight of 577.78 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne is sourced from PubChem (CID 143712738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).