3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C25H27F2N5O — CID 146304306

IUPAC3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)ccc(OC)c5F)c4c3)cn2)CC1
InChIInChI=1S/C25H27F2N5O/c1-3-31-8-6-19(7-9-31)32-15-18(14-30-32)16-10-20-17(13-29-25(20)28-12-16)11-21-22(26)4-5-23(33-2)24(21)27/h4-5,10,12-15,19H,3,6-9,11H2,1-2H3,(H,28,29)
InChIKeyKJGIHHABUWUEKT-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.96
Rot. Bonds6

About 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304306) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304306
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)ccc(OC)c5F)c4c3)cn2)CC1
InChIInChI=1S/C25H27F2N5O/c1-3-31-8-6-19(7-9-31)32-15-18(14-30-32)16-10-20-17(13-29-25(20)28-12-16)11-21-22(26)4-5-23(33-2)24(21)27/h4-5,10,12-15,19H,3,6-9,11H2,1-2H3,(H,28,29)
InChIKeyKJGIHHABUWUEKT-UHFFFAOYSA-N
XLogP4.96
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304306) is 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)ccc(OC)c5F)c4c3)cn2)CC1.
What is the InChIKey of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KJGIHHABUWUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-3-31-8-6-19(7-9-31)32-15-18(14-30-32)16-10-20-17(13-29-25(20)28-12-16)11-21-22(26)4-5-23(33-2)24(21)27/h4-5,10,12-15,19H,3,6-9,11H2,1-2H3,(H,28,29).
What are the key properties of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 451.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).