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

C27H25FN6 — CID 142474955

IUPAC4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)CCCn1ccc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(cnn4C)c3)ncc21
InChIInChI=1S/C27H25FN6/c1-32(2)10-4-11-34-12-9-22-25(34)17-30-27(19-7-8-24-21(13-19)16-31-33(24)3)26(22)18-5-6-20(15-29)23(28)14-18/h5-9,12-14,16-17H,4,10-11H2,1-3H3
InChIKeyBXCGTQGWNQKTQB-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.22
Rot. Bonds6

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

4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (PubChem CID 142474955) has the molecular formula C27H25FN6 and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
PubChem CID142474955
Molecular FormulaC27H25FN6
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)CCCn1ccc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(cnn4C)c3)ncc21
InChIInChI=1S/C27H25FN6/c1-32(2)10-4-11-34-12-9-22-25(34)17-30-27(19-7-8-24-21(13-19)16-31-33(24)3)26(22)18-5-6-20(15-29)23(28)14-18/h5-9,12-14,16-17H,4,10-11H2,1-3H3
InChIKeyBXCGTQGWNQKTQB-UHFFFAOYSA-N
XLogP5.22
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 146564944
2-fluoro-4-[1-methyl-5-(1-methylindazol-6-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 170387902
2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163709627
2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 169103121
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474849
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474887
nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate
CID 175516395
4-[1-(cyclohexylmethyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzamide
CID 163624712
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 170121277
[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate
CID 175478886
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (CID 142474955) is 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is CN(C)CCCn1ccc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(cnn4C)c3)ncc21.
What is the InChIKey of 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The InChIKey is BXCGTQGWNQKTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6/c1-32(2)10-4-11-34-12-9-22-25(34)17-30-27(19-7-8-24-21(13-19)16-31-33(24)3)26(22)18-5-6-20(15-29)23(28)14-18/h5-9,12-14,16-17H,4,10-11H2,1-3H3.
What are the key properties of 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile has a molecular weight of 452.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(dimethylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 142474955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).