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

C28H25FN6 — CID 142474865

IUPAC3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3F)ccc21
InChIInChI=1S/C28H25FN6/c1-34-25-5-3-20(13-21(25)15-33-34)28-27(22-4-2-19(14-30)12-24(22)29)23-8-11-35(26(23)16-32-28)17-18-6-9-31-10-7-18/h2-5,8,11-13,15-16,18,31H,6-7,9-10,17H2,1H3
InChIKeyVCIGAEJLDFJCIE-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.27
Rot. Bonds4

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

3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474865) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474865
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3F)ccc21
InChIInChI=1S/C28H25FN6/c1-34-25-5-3-20(13-21(25)15-33-34)28-27(22-4-2-19(14-30)12-24(22)29)23-8-11-35(26(23)16-32-28)17-18-6-9-31-10-7-18/h2-5,8,11-13,15-16,18,31H,6-7,9-10,17H2,1H3
InChIKeyVCIGAEJLDFJCIE-UHFFFAOYSA-N
XLogP5.27
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474865) is 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3F)ccc21.
What is the InChIKey of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is VCIGAEJLDFJCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6/c1-34-25-5-3-20(13-21(25)15-33-34)28-27(22-4-2-19(14-30)12-24(22)29)23-8-11-35(26(23)16-32-28)17-18-6-9-31-10-7-18/h2-5,8,11-13,15-16,18,31H,6-7,9-10,17H2,1H3.
What are the key properties of 3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
3-fluoro-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 464.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 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-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).