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

C25H27F2N5O2 — CID 146304288

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4C)cc23)c1F
InChIInChI=1S/C25H27F2N5O2/c1-14-20(13-31-32(14)17-4-6-28-7-5-17)16-8-18-15(11-29-25(18)30-12-16)9-19-23(26)21(33-2)10-22(34-3)24(19)27/h8,10-13,17,28H,4-7,9H2,1-3H3,(H,29,30)
InChIKeyCFIVNOONZUGXFH-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.55
Rot. Bonds6

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304288) 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-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304288
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4C)cc23)c1F
InChIInChI=1S/C25H27F2N5O2/c1-14-20(13-31-32(14)17-4-6-28-7-5-17)16-8-18-15(11-29-25(18)30-12-16)9-19-23(26)21(33-2)10-22(34-3)24(19)27/h8,10-13,17,28H,4-7,9H2,1-3H3,(H,29,30)
InChIKeyCFIVNOONZUGXFH-UHFFFAOYSA-N
XLogP4.55
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,6-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 117780336
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164621178
7-cyclohexyl-6-[4-(3-methoxyphenoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957980
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 42602949
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226029
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 46234349
3,5-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766934
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-(trifluoromethoxy)aniline
CID 54767087
1-[(4-aminocyclohexyl)methyl]-3-(3-methoxyphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68212353
US10131667, Example 43
CID 72946371
4-[5-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3H-benzimidazol-5-yl]-2-pyridinyl]morpholine
CID 136387311
N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 142607778

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-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-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 146304288) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-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-(5-methyl-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-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4C)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CFIVNOONZUGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-14-20(13-31-32(14)17-4-6-28-7-5-17)16-8-18-15(11-29-25(18)30-12-16)9-19-23(26)21(33-2)10-22(34-3)24(19)27/h8,10-13,17,28H,4-7,9H2,1-3H3,(H,29,30).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 467.52 g/mol, XLogP of 4.55, 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-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).