3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H27FN6 — CID 142474856

IUPAC3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCC(Cn2ccc3c(-c4ccc(C#N)cc4F)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C29H27FN6/c1-34-10-7-19(8-11-34)18-36-12-9-24-27(36)17-32-29(21-4-6-26-22(14-21)16-33-35(26)2)28(24)23-5-3-20(15-31)13-25(23)30/h3-6,9,12-14,16-17,19H,7-8,10-11,18H2,1-2H3
InChIKeyPIPDVTOXULNAAJ-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.61
Rot. Bonds4

About 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474856) has the molecular formula C29H27FN6 and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474856
Molecular FormulaC29H27FN6
Molecular Weight478.58 g/mol
Exact Mass478.23
IUPAC Name3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCC(Cn2ccc3c(-c4ccc(C#N)cc4F)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C29H27FN6/c1-34-10-7-19(8-11-34)18-36-12-9-24-27(36)17-32-29(21-4-6-26-22(14-21)16-33-35(26)2)28(24)23-5-3-20(15-31)13-25(23)30/h3-6,9,12-14,16-17,19H,7-8,10-11,18H2,1-2H3
InChIKeyPIPDVTOXULNAAJ-UHFFFAOYSA-N
XLogP5.61
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-Cyano-2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9922847
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
7-Fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 134611927
6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
CID 155817684
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907108
3-((3-(6-Methylpyridin-2-yl)-4-(1,5-naphthyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907110
3-((4-(6-Methylpyridin-2-yl)-3-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907178
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
US10435405, Example 174
CID 134328121

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474856) is 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCC(Cn2ccc3c(-c4ccc(C#N)cc4F)c(-c4ccc5c(cnn5C)c4)ncc32)CC1.
What is the InChIKey of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is PIPDVTOXULNAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6/c1-34-10-7-19(8-11-34)18-36-12-9-24-27(36)17-32-29(21-4-6-26-22(14-21)16-33-35(26)2)28(24)23-5-3-20(15-31)13-25(23)30/h3-6,9,12-14,16-17,19H,7-8,10-11,18H2,1-2H3.
What are the key properties of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 478.58 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).