2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile

C22H24FN3 — CID 166838017

IUPAC2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile
SMILESC=C(CC)N1CC(C)(C)c2nc(CC#N)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C22H24FN3/c1-5-15(2)26-14-22(3,4)21-20(26)13-17(19(25-21)10-11-24)12-16-6-8-18(23)9-7-16/h6-9,13H,2,5,10,12,14H2,1,3-4H3
InChIKeyQAWPCCQHFMYQII-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.90
Rot. Bonds5

About 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile

2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile (PubChem CID 166838017) has the molecular formula C22H24FN3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile
PubChem CID166838017
Molecular FormulaC22H24FN3
Molecular Weight349.45 g/mol
Exact Mass349.20
IUPAC Name2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile
SMILESC=C(CC)N1CC(C)(C)c2nc(CC#N)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C22H24FN3/c1-5-15(2)26-14-22(3,4)21-20(26)13-17(19(25-21)10-11-24)12-16-6-8-18(23)9-7-16/h6-9,13H,2,5,10,12,14H2,1,3-4H3
InChIKeyQAWPCCQHFMYQII-UHFFFAOYSA-N
XLogP4.90
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118169665
1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol
CID 155017574
[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate
CID 118169689
tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate
CID 169100784
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone
CID 155657936
1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole
CID 166837867
2-[6-[(4-fluorophenyl)methyl]-5-hydrazinyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-1-phenylethanone
CID 176773584
2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 86724044
(2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide
CID 167512931
tert-butyl (2R,5R)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 170603051
1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200

Frequently Asked Questions

What is the IUPAC name of 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile?
The IUPAC name of 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile (CID 166838017) is 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile.
What is the SMILES notation for 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile?
The canonical SMILES for 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile is C=C(CC)N1CC(C)(C)c2nc(CC#N)c(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile?
The InChIKey is QAWPCCQHFMYQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3/c1-5-15(2)26-14-22(3,4)21-20(26)13-17(19(25-21)10-11-24)12-16-6-8-18(23)9-7-16/h6-9,13H,2,5,10,12,14H2,1,3-4H3.
What are the key properties of 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile?
2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile has a molecular weight of 349.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile is sourced from PubChem (CID 166838017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).