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

C30H30FN5O — CID 72944422

IUPAC3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(OC4CCNCC4)c3)cc12
InChIInChI=1S/C30H30FN5O/c1-19-29(20(2)36(35-19)18-21-5-3-7-24(31)13-21)28-17-34-30-27(28)15-23(16-33-30)22-6-4-8-26(14-22)37-25-9-11-32-12-10-25/h3-8,13-17,25,32H,9-12,18H2,1-2H3,(H,33,34)
InChIKeyLWENNPITECWKKN-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.03
Rot. Bonds6

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 72944422) has the molecular formula C30H30FN5O and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID72944422
Molecular FormulaC30H30FN5O
Molecular Weight495.60 g/mol
Exact Mass495.24
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(OC4CCNCC4)c3)cc12
InChIInChI=1S/C30H30FN5O/c1-19-29(20(2)36(35-19)18-21-5-3-7-24(31)13-21)28-17-34-30-27(28)15-23(16-33-30)22-6-4-8-26(14-22)37-25-9-11-32-12-10-25/h3-8,13-17,25,32H,9-12,18H2,1-2H3,(H,33,34)
InChIKeyLWENNPITECWKKN-UHFFFAOYSA-N
XLogP6.03
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 72944422) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(OC4CCNCC4)c3)cc12.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LWENNPITECWKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O/c1-19-29(20(2)36(35-19)18-21-5-3-7-24(31)13-21)28-17-34-30-27(28)15-23(16-33-30)22-6-4-8-26(14-22)37-25-9-11-32-12-10-25/h3-8,13-17,25,32H,9-12,18H2,1-2H3,(H,33,34).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 495.60 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperidin-4-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 72944422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).