3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

C30H30FN5 — CID 90031051

IUPAC3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(C4CCNCC4)cc3)cc12
InChIInChI=1S/C30H30FN5/c1-19-29(20(2)36(35-19)18-21-4-3-5-26(31)14-21)28-17-34-30-27(28)15-25(16-33-30)23-8-6-22(7-9-23)24-10-12-32-13-11-24/h3-9,14-17,24,32H,10-13,18H2,1-2H3,(H,33,34)
InChIKeyANDCBXRXNDFWKK-UHFFFAOYSA-N
MW479.60 g/mol
LogP6.36
Rot. Bonds5

About 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90031051) has the molecular formula C30H30FN5 and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90031051
Molecular FormulaC30H30FN5
Molecular Weight479.60 g/mol
Exact Mass479.25
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(C4CCNCC4)cc3)cc12
InChIInChI=1S/C30H30FN5/c1-19-29(20(2)36(35-19)18-21-4-3-5-26(31)14-21)28-17-34-30-27(28)15-25(16-33-30)23-8-6-22(7-9-23)24-10-12-32-13-11-24/h3-9,14-17,24,32H,10-13,18H2,1-2H3,(H,33,34)
InChIKeyANDCBXRXNDFWKK-UHFFFAOYSA-N
XLogP6.36
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90031051) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(C4CCNCC4)cc3)cc12.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ANDCBXRXNDFWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5/c1-19-29(20(2)36(35-19)18-21-4-3-5-26(31)14-21)28-17-34-30-27(28)15-25(16-33-30)23-8-6-22(7-9-23)24-10-12-32-13-11-24/h3-9,14-17,24,32H,10-13,18H2,1-2H3,(H,33,34).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 479.60 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperidin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).