5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

C27H28F2N6 — CID 162598525

IUPAC5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESC=C[C@H](C)/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cnc2n[nH]c(-c3cc4ncccc4[nH]3)c2c1
InChIInChI=1S/C27H28F2N6/c1-4-17(2)10-19(11-18(3)15-35-9-7-27(28,29)16-35)20-12-21-25(33-34-26(21)31-14-20)24-13-23-22(32-24)6-5-8-30-23/h4-6,8,10-14,17,32H,1,7,9,15-16H2,2-3H3,(H,31,33,34)/b18-11+,19-10+/t17-/m0/s1
InChIKeyQBPHSUZQNSDWIC-FYENPJGTSA-N
MW474.56 g/mol
LogP5.99
Rot. Bonds7

About 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine

5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 162598525) has the molecular formula C27H28F2N6 and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID162598525
Molecular FormulaC27H28F2N6
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESC=C[C@H](C)/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cnc2n[nH]c(-c3cc4ncccc4[nH]3)c2c1
InChIInChI=1S/C27H28F2N6/c1-4-17(2)10-19(11-18(3)15-35-9-7-27(28,29)16-35)20-12-21-25(33-34-26(21)31-14-20)24-13-23-22(32-24)6-5-8-30-23/h4-6,8,10-14,17,32H,1,7,9,15-16H2,2-3H3,(H,31,33,34)/b18-11+,19-10+/t17-/m0/s1
InChIKeyQBPHSUZQNSDWIC-FYENPJGTSA-N
XLogP5.99
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 162598525) is 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is C=C[C@H](C)/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cnc2n[nH]c(-c3cc4ncccc4[nH]3)c2c1.
What is the InChIKey of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is QBPHSUZQNSDWIC-FYENPJGTSA-N. The full InChI is InChI=1S/C27H28F2N6/c1-4-17(2)10-19(11-18(3)15-35-9-7-27(28,29)16-35)20-12-21-25(33-34-26(21)31-14-20)24-13-23-22(32-24)6-5-8-30-23/h4-6,8,10-14,17,32H,1,7,9,15-16H2,2-3H3,(H,31,33,34)/b18-11+,19-10+/t17-/m0/s1.
What are the key properties of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine?
5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 474.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 162598525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).