3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C27H27N7 — CID 90031175

IUPAC3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESc1ccc(CCn2cc(-c3c[nH]c4ncc(-c5ccc(N6CCNCC6)nc5)cc34)cn2)cc1
InChIInChI=1S/C27H27N7/c1-2-4-20(5-3-1)8-11-34-19-23(17-32-34)25-18-31-27-24(25)14-22(16-30-27)21-6-7-26(29-15-21)33-12-9-28-10-13-33/h1-7,14-19,28H,8-13H2,(H,30,31)
InChIKeyKUCUOFNNIZJXDS-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.14
Rot. Bonds6

About 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90031175) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90031175
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESc1ccc(CCn2cc(-c3c[nH]c4ncc(-c5ccc(N6CCNCC6)nc5)cc34)cn2)cc1
InChIInChI=1S/C27H27N7/c1-2-4-20(5-3-1)8-11-34-19-23(17-32-34)25-18-31-27-24(25)14-22(16-30-27)21-6-7-26(29-15-21)33-12-9-28-10-13-33/h1-7,14-19,28H,8-13H2,(H,30,31)
InChIKeyKUCUOFNNIZJXDS-UHFFFAOYSA-N
XLogP4.14
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
3-(2,3-dihydro-1H-indol-5-yl)-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 70225347
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
CID 90028656
2-[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetamide
CID 90029204
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
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]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90031473
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
1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
CID 118524063
N-[2-chloro-5-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 177372142

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 90031175) is 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is c1ccc(CCn2cc(-c3c[nH]c4ncc(-c5ccc(N6CCNCC6)nc5)cc34)cn2)cc1.
What is the InChIKey of 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KUCUOFNNIZJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-2-4-20(5-3-1)8-11-34-19-23(17-32-34)25-18-31-27-24(25)14-22(16-30-27)21-6-7-26(29-15-21)33-12-9-28-10-13-33/h1-7,14-19,28H,8-13H2,(H,30,31).
What are the key properties of 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 449.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).