3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C24H25F2N5O2 — CID 146304292

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1F
InChIInChI=1S/C24H25F2N5O2/c1-32-20-9-21(33-2)23(26)19(22(20)25)8-15-11-29-24-18(15)7-14(10-28-24)16-12-30-31(13-16)17-3-5-27-6-4-17/h7,9-13,17,27H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyXPBZHBYDGVQHMW-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.24
Rot. Bonds6

About 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304292) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304292
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1F
InChIInChI=1S/C24H25F2N5O2/c1-32-20-9-21(33-2)23(26)19(22(20)25)8-15-11-29-24-18(15)7-14(10-28-24)16-12-30-31(13-16)17-3-5-27-6-4-17/h7,9-13,17,27H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyXPBZHBYDGVQHMW-UHFFFAOYSA-N
XLogP4.24
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 146304292) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XPBZHBYDGVQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-32-20-9-21(33-2)23(26)19(22(20)25)8-15-11-29-24-18(15)7-14(10-28-24)16-12-30-31(13-16)17-3-5-27-6-4-17/h7,9-13,17,27H,3-6,8H2,1-2H3,(H,28,29).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 453.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).