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

C31H26F4N6 — CID 145034119

IUPAC5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1F)CN1CCC(F)(F)C1
InChIInChI=1S/C31H26F4N6/c1-3-18(16-41-12-10-31(34,35)17-41)13-19(4-2)29-27(33)26-25(15-37-29)39-40-30(26)24-14-22-23(38-24)9-11-36-28(22)20-5-7-21(32)8-6-20/h3-9,11,13-15,38H,1,10,12,16-17H2,2H3,(H,39,40)/b18-13+,19-4+
InChIKeyKQQVOMRTVWKQTG-KMYVZPEJSA-N
MW558.58 g/mol
LogP7.30
Rot. Bonds7

About 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145034119) has the molecular formula C31H26F4N6 and a molecular weight of 558.58 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID145034119
Molecular FormulaC31H26F4N6
Molecular Weight558.58 g/mol
Exact Mass558.22
IUPAC Name5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1F)CN1CCC(F)(F)C1
InChIInChI=1S/C31H26F4N6/c1-3-18(16-41-12-10-31(34,35)17-41)13-19(4-2)29-27(33)26-25(15-37-29)39-40-30(26)24-14-22-23(38-24)9-11-36-28(22)20-5-7-21(32)8-6-20/h3-9,11,13-15,38H,1,10,12,16-17H2,2H3,(H,39,40)/b18-13+,19-4+
InChIKeyKQQVOMRTVWKQTG-KMYVZPEJSA-N
XLogP7.30
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 57.30
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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine with MolForge

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Related Compounds

[5-(3-{5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl}-1H-indazol-6-yl)-1H-1,2,3-triazol-4-yl]methanamine
CID 135438541
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
CID 71254055
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-1,2,3-triazol-1-yl)-1h-indazole
CID 135559064
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(2h-1,2,3-triazol-2-yl)-1h-indazole
CID 135559067
N-(2-(2,5-difluorophenyl)-5-methylpyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 54671061
5-(1-methylpyrazol-4-yl)-3-(6-piperidin-4-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253727
(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
CID 142509033
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
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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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145034119) is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1F)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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is KQQVOMRTVWKQTG-KMYVZPEJSA-N. The full InChI is InChI=1S/C31H26F4N6/c1-3-18(16-41-12-10-31(34,35)17-41)13-19(4-2)29-27(33)26-25(15-37-29)39-40-30(26)24-14-22-23(38-24)9-11-36-28(22)20-5-7-21(32)8-6-20/h3-9,11,13-15,38H,1,10,12,16-17H2,2H3,(H,39,40)/b18-13+,19-4+.
What are the key properties of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 558.58 g/mol, XLogP of 7.30, 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]-4-fluoro-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145034119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).