3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile

C18H15Cl2FN4 — CID 146288469

IUPAC3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cn1ccc2c(Nc3c(Cl)cc(F)cc3Cl)nccc21
InChIInChI=1S/C18H15Cl2FN4/c1-18(2,9-22)10-25-6-4-12-15(25)3-5-23-17(12)24-16-13(19)7-11(21)8-14(16)20/h3-8H,10H2,1-2H3,(H,23,24)
InChIKeyADGHUHYEOFZGOW-UHFFFAOYSA-N
MW377.25 g/mol
LogP5.78
Rot. Bonds4

About 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile

3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 146288469) has the molecular formula C18H15Cl2FN4 and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile
PubChem CID146288469
Molecular FormulaC18H15Cl2FN4
Molecular Weight377.25 g/mol
Exact Mass376.07
IUPAC Name3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cn1ccc2c(Nc3c(Cl)cc(F)cc3Cl)nccc21
InChIInChI=1S/C18H15Cl2FN4/c1-18(2,9-22)10-25-6-4-12-15(25)3-5-23-17(12)24-16-13(19)7-11(21)8-14(16)20/h3-8H,10H2,1-2H3,(H,23,24)
InChIKeyADGHUHYEOFZGOW-UHFFFAOYSA-N
XLogP5.78
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile (CID 146288469) is 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile is CC(C)(C#N)Cn1ccc2c(Nc3c(Cl)cc(F)cc3Cl)nccc21.
What is the InChIKey of 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile?
The InChIKey is ADGHUHYEOFZGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4/c1-18(2,9-22)10-25-6-4-12-15(25)3-5-23-17(12)24-16-13(19)7-11(21)8-14(16)20/h3-8H,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile?
3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 377.25 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dichloro-4-fluoroanilino)pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 146288469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).