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

C28H19FN6 — CID 146564947

IUPAC2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4Cc4cccnc4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C28H19FN6/c1-34-25-7-6-20(11-22(25)15-33-34)28-27(19-4-5-21(13-30)24(29)12-19)23-8-10-35(26(23)16-32-28)17-18-3-2-9-31-14-18/h2-12,14-16H,17H2,1H3
InChIKeyBNODWXYYLLHHLW-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.71
Rot. Bonds4

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

2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 146564947) has the molecular formula C28H19FN6 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID146564947
Molecular FormulaC28H19FN6
Molecular Weight458.50 g/mol
Exact Mass458.17
IUPAC Name2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4Cc4cccnc4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C28H19FN6/c1-34-25-7-6-20(11-22(25)15-33-34)28-27(19-4-5-21(13-30)24(29)12-19)23-8-10-35(26(23)16-32-28)17-18-3-2-9-31-14-18/h2-12,14-16H,17H2,1H3
InChIKeyBNODWXYYLLHHLW-UHFFFAOYSA-N
XLogP5.71
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 146564947) is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4Cc4cccnc4)c3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is BNODWXYYLLHHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN6/c1-34-25-7-6-20(11-22(25)15-33-34)28-27(19-4-5-21(13-30)24(29)12-19)23-8-10-35(26(23)16-32-28)17-18-3-2-9-31-14-18/h2-12,14-16H,17H2,1H3.
What are the key properties of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 458.50 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 146564947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).