3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C29H28FN5 — CID 90031473

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1
InChIInChI=1S/C29H28FN5/c1-34-11-9-23(10-12-34)21-5-7-22(8-6-21)24-14-27-28(17-32-29(27)31-15-24)25-16-33-35(19-25)18-20-3-2-4-26(30)13-20/h2-8,13-17,19,23H,9-12,18H2,1H3,(H,31,32)
InChIKeySAPZBGKPZSCBQT-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.09
Rot. Bonds5

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90031473) has the molecular formula C29H28FN5 and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90031473
Molecular FormulaC29H28FN5
Molecular Weight465.58 g/mol
Exact Mass465.23
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1
InChIInChI=1S/C29H28FN5/c1-34-11-9-23(10-12-34)21-5-7-22(8-6-21)24-14-27-28(17-32-29(27)31-15-24)25-16-33-35(19-25)18-20-3-2-4-26(30)13-20/h2-8,13-17,19,23H,9-12,18H2,1H3,(H,31,32)
InChIKeySAPZBGKPZSCBQT-UHFFFAOYSA-N
XLogP6.09
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
CID 72944326
4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine
CID 121366828
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031465
5-[1-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 166507202
2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide
CID 72944958
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031051
1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol
CID 118524094
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-4-ylphenyl)pyrrolo[2,3-b]pyridine
CID 90031547
N-[[3-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-hydroxyacetamide
CID 90028027
2-amino-N-[[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]acetamide
CID 90071324

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 90031473) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is CN1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SAPZBGKPZSCBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5/c1-34-11-9-23(10-12-34)21-5-7-22(8-6-21)24-14-27-28(17-32-29(27)31-15-24)25-16-33-35(19-25)18-20-3-2-4-26(30)13-20/h2-8,13-17,19,23H,9-12,18H2,1H3,(H,31,32).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 465.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).