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

C26H29F2N5O2 — CID 146304290

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cn(C5CCN(C)CC5)nc4C)cc23)c1F
InChIInChI=1S/C26H29F2N5O2/c1-15-21(14-33(31-15)18-5-7-32(2)8-6-18)17-9-19-16(12-29-26(19)30-13-17)10-20-24(27)22(34-3)11-23(35-4)25(20)28/h9,11-14,18H,5-8,10H2,1-4H3,(H,29,30)
InChIKeyWWEFSFNTFWIRES-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.89
Rot. Bonds6

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304290) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-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-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304290
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cn(C5CCN(C)CC5)nc4C)cc23)c1F
InChIInChI=1S/C26H29F2N5O2/c1-15-21(14-33(31-15)18-5-7-32(2)8-6-18)17-9-19-16(12-29-26(19)30-13-17)10-20-24(27)22(34-3)11-23(35-4)25(20)28/h9,11-14,18H,5-8,10H2,1-4H3,(H,29,30)
InChIKeyWWEFSFNTFWIRES-UHFFFAOYSA-N
XLogP4.89
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.89
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-[3-methyl-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-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304290) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-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-[3-methyl-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-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cn(C5CCN(C)CC5)nc4C)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WWEFSFNTFWIRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-15-21(14-33(31-15)18-5-7-32(2)8-6-18)17-9-19-16(12-29-26(19)30-13-17)10-20-24(27)22(34-3)11-23(35-4)25(20)28/h9,11-14,18H,5-8,10H2,1-4H3,(H,29,30).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 481.55 g/mol, XLogP of 4.89, 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-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).