2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine

C29H27FN4 — CID 137033338

IUPAC2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
SMILESC=C/C=C(C)\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(F)cc4)cncc3[nH]2)n[nH]/c1=C/C
InChIInChI=1S/C29H27FN4/c1-6-9-18(4)22(7-2)19(5)14-24-26(8-3)33-34-29(24)27-15-23-25(16-31-17-28(23)32-27)20-10-12-21(30)13-11-20/h6-17,32-33H,1,5H2,2-4H3/b18-9-,22-7+,24-14+,26-8+
InChIKeyURWAFDJBVRWBQW-MFKOXDSTSA-N
MW450.56 g/mol
LogP5.97
Rot. Bonds6

About 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine

2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine (PubChem CID 137033338) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
PubChem CID137033338
Molecular FormulaC29H27FN4
Molecular Weight450.56 g/mol
Exact Mass450.22
IUPAC Name2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
SMILESC=C/C=C(C)\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(F)cc4)cncc3[nH]2)n[nH]/c1=C/C
InChIInChI=1S/C29H27FN4/c1-6-9-18(4)22(7-2)19(5)14-24-26(8-3)33-34-29(24)27-15-23-25(16-31-17-28(23)32-27)20-10-12-21(30)13-11-20/h6-17,32-33H,1,5H2,2-4H3/b18-9-,22-7+,24-14+,26-8+
InChIKeyURWAFDJBVRWBQW-MFKOXDSTSA-N
XLogP5.97
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E,5E)-5-ethylidene-4-(2-pyridin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 145246024
2-[(4E,5E)-5-ethylidene-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridine
CID 145246079
2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 145254285
(3E,5E)-N-(1-cyclopentylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145254798
4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-(1,2,3,6-tetrahydropyridin-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine
CID 145254468
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-indole
CID 145254677
(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 137087673
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine
CID 145246196
1-[6-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyrazin-2-yl]azetidin-3-amine
CID 145245987
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145247739
3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137112718
5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137112402

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine (CID 137033338) is 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine is C=C/C=C(C)\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(F)cc4)cncc3[nH]2)n[nH]/c1=C/C.
What is the InChIKey of 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is URWAFDJBVRWBQW-MFKOXDSTSA-N. The full InChI is InChI=1S/C29H27FN4/c1-6-9-18(4)22(7-2)19(5)14-24-26(8-3)33-34-29(24)27-15-23-25(16-31-17-28(23)32-27)20-10-12-21(30)13-11-20/h6-17,32-33H,1,5H2,2-4H3/b18-9-,22-7+,24-14+,26-8+.
What are the key properties of 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?
2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 450.56 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-4-methyl-2-methylidenehepta-4,6-dienylidene]-1H-pyrazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 137033338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).