3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine

C27H25FN4OS — CID 137033183

IUPAC3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine
SMILESC=C/C=C(/c1ccc(F)s1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)OC)=C/C)nc23)[nH]c1C
InChIInChI=1S/C27H25FN4OS/c1-6-9-19(24-12-13-25(28)34-24)20-15-23(29-16(20)4)27-26-22(31-32-27)11-10-21(30-26)17(7-2)14-18(8-3)33-5/h6-15,29H,1,3H2,2,4-5H3,(H,31,32)/b17-7+,18-14+,19-9+
InChIKeyTUSKJUULCVQAPD-FWUONBNWSA-N
MW472.59 g/mol
LogP7.20
Rot. Bonds8

About 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137033183) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine
PubChem CID137033183
Molecular FormulaC27H25FN4OS
Molecular Weight472.59 g/mol
Exact Mass472.17
IUPAC Name3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine
SMILESC=C/C=C(/c1ccc(F)s1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)OC)=C/C)nc23)[nH]c1C
InChIInChI=1S/C27H25FN4OS/c1-6-9-19(24-12-13-25(28)34-24)20-15-23(29-16(20)4)27-26-22(31-32-27)11-10-21(30-26)17(7-2)14-18(8-3)33-5/h6-15,29H,1,3H2,2,4-5H3,(H,31,32)/b17-7+,18-14+,19-9+
InChIKeyTUSKJUULCVQAPD-FWUONBNWSA-N
XLogP7.20
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?
The IUPAC name of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine (CID 137033183) is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine.
What is the SMILES notation for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?
The canonical SMILES for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1ccc(F)s1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)OC)=C/C)nc23)[nH]c1C.
What is the InChIKey of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?
The InChIKey is TUSKJUULCVQAPD-FWUONBNWSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-6-9-19(24-12-13-25(28)34-24)20-15-23(29-16(20)4)27-26-22(31-32-27)11-10-21(30-26)17(7-2)14-18(8-3)33-5/h6-15,29H,1,3H2,2,4-5H3,(H,31,32)/b17-7+,18-14+,19-9+.
What are the key properties of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine?
3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 472.59 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137033183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).