4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile

C30H29FN6 — CID 142474938

IUPAC4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
SMILESCCN1CCC(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C30H29FN6/c1-3-36-11-8-20(9-12-36)19-37-13-10-25-28(37)18-33-30(22-6-7-27-24(14-22)17-34-35(27)2)29(25)21-4-5-23(16-32)26(31)15-21/h4-7,10,13-15,17-18,20H,3,8-9,11-12,19H2,1-2H3
InChIKeySEIRCPKYMWRKMW-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.00
Rot. Bonds5

About 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile

4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (PubChem CID 142474938) has the molecular formula C30H29FN6 and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
PubChem CID142474938
Molecular FormulaC30H29FN6
Molecular Weight492.60 g/mol
Exact Mass492.24
IUPAC Name4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
SMILESCCN1CCC(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C30H29FN6/c1-3-36-11-8-20(9-12-36)19-37-13-10-25-28(37)18-33-30(22-6-7-27-24(14-22)17-34-35(27)2)29(25)21-4-5-23(16-32)26(31)15-21/h4-7,10,13-15,17-18,20H,3,8-9,11-12,19H2,1-2H3
InChIKeySEIRCPKYMWRKMW-UHFFFAOYSA-N
XLogP6.00
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.00
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 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (CID 142474938) is 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is CCN1CCC(Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1.
What is the InChIKey of 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The InChIKey is SEIRCPKYMWRKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6/c1-3-36-11-8-20(9-12-36)19-37-13-10-25-28(37)18-33-30(22-6-7-27-24(14-22)17-34-35(27)2)29(25)21-4-5-23(16-32)26(31)15-21/h4-7,10,13-15,17-18,20H,3,8-9,11-12,19H2,1-2H3.
What are the key properties of 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-ethylpiperidin-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 142474938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).