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[4,3-b]pyridine

C31H27F3N6 — CID 137102804

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[4,3-b]pyridine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)c2n1)CN1CCC(F)(F)C1
InChIInChI=1S/C31H27F3N6/c1-3-19(17-40-12-11-31(33,34)18-40)13-20(4-2)25-9-10-26-29(37-25)30(39-38-26)27-14-23-24(15-35-16-28(23)36-27)21-5-7-22(32)8-6-21/h3-10,13-16,36H,1,11-12,17-18H2,2H3,(H,38,39)/b19-13+,20-4+
InChIKeyLRWFRZBQTNLUBA-VMLGHHJBSA-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[4,3-b]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[4,3-b]pyridine (PubChem CID 137102804) 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[4,3-b]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[4,3-b]pyridine
PubChem CID137102804
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[4,3-b]pyridine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)c2n1)CN1CCC(F)(F)C1
InChIInChI=1S/C31H27F3N6/c1-3-19(17-40-12-11-31(33,34)18-40)13-20(4-2)25-9-10-26-29(37-25)30(39-38-26)27-14-23-24(15-35-16-28(23)36-27)21-5-7-22(32)8-6-21/h3-10,13-16,36H,1,11-12,17-18H2,2H3,(H,38,39)/b19-13+,20-4+
InChIKeyLRWFRZBQTNLUBA-VMLGHHJBSA-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'}

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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[4,3-b]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[4,3-b]pyridine (CID 137102804) 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[4,3-b]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[4,3-b]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[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)c2n1)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[4,3-b]pyridine?
The InChIKey is LRWFRZBQTNLUBA-VMLGHHJBSA-N. The full InChI is InChI=1S/C31H27F3N6/c1-3-19(17-40-12-11-31(33,34)18-40)13-20(4-2)25-9-10-26-29(37-25)30(39-38-26)27-14-23-24(15-35-16-28(23)36-27)21-5-7-22(32)8-6-21/h3-10,13-16,36H,1,11-12,17-18H2,2H3,(H,38,39)/b19-13+,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[4,3-b]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[4,3-b]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[4,3-b]pyridine is sourced from PubChem (CID 137102804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).