4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine

C28H28FN7 — CID 121366828

IUPAC4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine
SMILESCNN1CCN(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1
InChIInChI=1S/C28H28FN7/c1-30-35-11-9-34(10-12-35)25-7-5-21(6-8-25)22-14-26-27(17-32-28(26)31-15-22)23-16-33-36(19-23)18-20-3-2-4-24(29)13-20/h2-8,13-17,19,30H,9-12,18H2,1H3,(H,31,32)
InChIKeyBCGYZWONXPGMKK-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.54
Rot. Bonds6

About 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine

4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine (PubChem CID 121366828) has the molecular formula C28H28FN7 and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine.

Molecular Properties

Compound Name4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine
PubChem CID121366828
Molecular FormulaC28H28FN7
Molecular Weight481.58 g/mol
Exact Mass481.24
IUPAC Name4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine
SMILESCNN1CCN(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1
InChIInChI=1S/C28H28FN7/c1-30-35-11-9-34(10-12-35)25-7-5-21(6-8-25)22-14-26-27(17-32-28(26)31-15-22)23-16-33-36(19-23)18-20-3-2-4-24(29)13-20/h2-8,13-17,19,30H,9-12,18H2,1H3,(H,31,32)
InChIKeyBCGYZWONXPGMKK-UHFFFAOYSA-N
XLogP4.54
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine with MolForge

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Related Compounds

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031465
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
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90031473
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
(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
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
1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol
CID 90031406
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90064824
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
2-[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetamide
CID 90029204
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 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine?
The IUPAC name of 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) is 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine.
What is the SMILES notation for 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine?
The canonical SMILES for 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine is CNN1CCN(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cc2)CC1.
What is the InChIKey of 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine?
The InChIKey is BCGYZWONXPGMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7/c1-30-35-11-9-34(10-12-35)25-7-5-21(6-8-25)22-14-26-27(17-32-28(26)31-15-22)23-16-33-36(19-23)18-20-3-2-4-24(29)13-20/h2-8,13-17,19,30H,9-12,18H2,1H3,(H,31,32).
What are the key properties of 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine?
4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine has a molecular weight of 481.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine is sourced from PubChem (CID 121366828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).