5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine

C31H27F3N6 — CID 145245970

IUPAC5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)n[nH]c2cn1)CN1CCC(F)(F)C1
InChIInChI=1S/C31H27F3N6/c1-3-19(17-40-10-9-31(33,34)18-40)11-20(4-2)26-13-24-29(16-36-26)38-39-30(24)27-12-23-25(14-35-15-28(23)37-27)21-5-7-22(32)8-6-21/h3-8,11-16,37H,1,9-10,17-18H2,2H3,(H,38,39)/b19-11+,20-4+
InChIKeyCRBVTOZDWHDUDV-BMKVACSXSA-N
MW540.59 g/mol
LogP7.16
Rot. Bonds7

About 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145245970) has the molecular formula C31H27F3N6 and a molecular weight of 540.59 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID145245970
Molecular FormulaC31H27F3N6
Molecular Weight540.59 g/mol
Exact Mass540.22
IUPAC Name5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)n[nH]c2cn1)CN1CCC(F)(F)C1
InChIInChI=1S/C31H27F3N6/c1-3-19(17-40-10-9-31(33,34)18-40)11-20(4-2)26-13-24-29(16-36-26)38-39-30(24)27-12-23-25(14-35-15-28(23)37-27)21-5-7-22(32)8-6-21/h3-8,11-16,37H,1,9-10,17-18H2,2H3,(H,38,39)/b19-11+,20-4+
InChIKeyCRBVTOZDWHDUDV-BMKVACSXSA-N
XLogP7.16
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine with MolForge

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Related Compounds

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2-(4-fluorophenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
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3-(4-Fluorophenyl)-2-(pyridin-4-yl)-1h-pyrrolo[3,2-b]pyridine
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3-Methyl-5-(Pyridin-3-Yl)-2h-Pyrazolo[3,4-C]pyridine
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N-(2-(2,5-difluorophenyl)-5-methylpyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
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5-(1-methylpyrazol-4-yl)-3-(6-piperidin-4-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
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(R)-1-(6-(5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)pyrrolidin-3-amine
CID 71253906
(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
US10131663, Example 33
CID 134459061
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145245970) is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)n[nH]c2cn1)CN1CCC(F)(F)C1.
What is the InChIKey of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is CRBVTOZDWHDUDV-BMKVACSXSA-N. The full InChI is InChI=1S/C31H27F3N6/c1-3-19(17-40-10-9-31(33,34)18-40)11-20(4-2)26-13-24-29(16-36-26)38-39-30(24)27-12-23-25(14-35-15-28(23)37-27)21-5-7-22(32)8-6-21/h3-8,11-16,37H,1,9-10,17-18H2,2H3,(H,38,39)/b19-11+,20-4+.
What are the key properties of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 540.59 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145245970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).