2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile

C26H21FN4O — CID 67880830

IUPAC2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
SMILESCCCCc1nc2cccnc2n1Cc1ccc2oc(-c3ccccc3C#N)c(F)c2c1
InChIInChI=1S/C26H21FN4O/c1-2-3-10-23-30-21-9-6-13-29-26(21)31(23)16-17-11-12-22-20(14-17)24(27)25(32-22)19-8-5-4-7-18(19)15-28/h4-9,11-14H,2-3,10,16H2,1H3
InChIKeyPTSMDKWSEQAYSS-UHFFFAOYSA-N
MW424.48 g/mol
LogP6.25
Rot. Bonds6

About 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile

2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile (PubChem CID 67880830) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
PubChem CID67880830
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
SMILESCCCCc1nc2cccnc2n1Cc1ccc2oc(-c3ccccc3C#N)c(F)c2c1
InChIInChI=1S/C26H21FN4O/c1-2-3-10-23-30-21-9-6-13-29-26(21)31(23)16-17-11-12-22-20(14-17)24(27)25(32-22)19-8-5-4-7-18(19)15-28/h4-9,11-14H,2-3,10,16H2,1H3
InChIKeyPTSMDKWSEQAYSS-UHFFFAOYSA-N
XLogP6.25
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(3-methyl-3H-imidazol-4-yl)-pyridin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11248201
1-[4-[3-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]phenyl]ethanone
CID 134179255
1-[4-[6-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 134179274
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845
6-({2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amino)-nicotinonitrile
CID 11501382
2-({2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amino)-nicotinonitrile
CID 11610190
N-(2,6-dimethylbenzyl)-6-(furan-2-yl)-2,3-dimethylimidazo[1,2-a]pyridin-8-amine
CID 24890348
GN8X39GD6J
CID 25256804
6-[2-[[5-Methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121269556
3-({2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amino)-pyrazine-2-carbonitrile
CID 11508788
2-(2-phenyl-1-benzofuran-7-yl)-3H-imidazo[4,5-c]pyridine
CID 44534779
(1S,4S)-2-(5-(benzofuran-5-yl)pyrazin-2-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 46890769

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile?
The IUPAC name of 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile (CID 67880830) is 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile is CCCCc1nc2cccnc2n1Cc1ccc2oc(-c3ccccc3C#N)c(F)c2c1.
What is the InChIKey of 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile?
The InChIKey is PTSMDKWSEQAYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c1-2-3-10-23-30-21-9-6-13-29-26(21)31(23)16-17-11-12-22-20(14-17)24(27)25(32-22)19-8-5-4-7-18(19)15-28/h4-9,11-14H,2-3,10,16H2,1H3.
What are the key properties of 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile?
2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile has a molecular weight of 424.48 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile is sourced from PubChem (CID 67880830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).