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

C25H27F2N5O2 — CID 146304307

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c1F
InChIInChI=1S/C25H27F2N5O2/c1-31-6-4-18(5-7-31)32-14-17(13-30-32)15-8-19-16(12-29-25(19)28-11-15)9-20-23(26)21(33-2)10-22(34-3)24(20)27/h8,10-14,18H,4-7,9H2,1-3H3,(H,28,29)
InChIKeyMEIKOTRHDGYRES-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.58
Rot. Bonds6

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304307) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304307
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c1F
InChIInChI=1S/C25H27F2N5O2/c1-31-6-4-18(5-7-31)32-14-17(13-30-32)15-8-19-16(12-29-25(19)28-11-15)9-20-23(26)21(33-2)10-22(34-3)24(20)27/h8,10-14,18H,4-7,9H2,1-3H3,(H,28,29)
InChIKeyMEIKOTRHDGYRES-UHFFFAOYSA-N
XLogP4.58
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304307) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MEIKOTRHDGYRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-31-6-4-18(5-7-31)32-14-17(13-30-32)15-8-19-16(12-29-25(19)28-11-15)9-20-23(26)21(33-2)10-22(34-3)24(20)27/h8,10-14,18H,4-7,9H2,1-3H3,(H,28,29).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 467.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).