1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea

C27H26FN5O3 — CID 176565079

IUPAC1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea
SMILESCCC(C)(NC(=O)Nc1ccc2c(c1F)CN(C)C2=O)c1ccc(-c2cncc(C#N)c2)cc1OC
InChIInChI=1S/C27H26FN5O3/c1-5-27(2,21-8-6-17(11-23(21)36-4)18-10-16(12-29)13-30-14-18)32-26(35)31-22-9-7-19-20(24(22)28)15-33(3)25(19)34/h6-11,13-14H,5,15H2,1-4H3,(H2,31,32,35)
InChIKeyXITFFQAPWDDPBT-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.80
Rot. Bonds6

About 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea

1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea (PubChem CID 176565079) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea
PubChem CID176565079
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea
SMILESCCC(C)(NC(=O)Nc1ccc2c(c1F)CN(C)C2=O)c1ccc(-c2cncc(C#N)c2)cc1OC
InChIInChI=1S/C27H26FN5O3/c1-5-27(2,21-8-6-17(11-23(21)36-4)18-10-16(12-29)13-30-14-18)32-26(35)31-22-9-7-19-20(24(22)28)15-33(3)25(19)34/h6-11,13-14H,5,15H2,1-4H3,(H2,31,32,35)
InChIKeyXITFFQAPWDDPBT-UHFFFAOYSA-N
XLogP4.80
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea
CID 176565190
1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea
CID 176564964
5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyridine-3-carbonitrile
CID 121385664
N-tert-butyl-5-(2-methyl-3-oxo-1H-isoindol-5-yl)pyridine-3-carboxamide
CID 171679997
5-(1-oxo-2,3-dihydroinden-5-yl)pyridine-3-carbonitrile
CID 114080987
2-[6-[2-[4-(5-cyano-2-methoxyphenyl)phenyl]propan-2-ylcarbamoylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176565027
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
CID 104848351
1-[2-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea
CID 178049236
5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
CID 52939583
tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-ethyl-6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
CID 178049447
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea?
The IUPAC name of 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea (CID 176565079) is 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea.
What is the SMILES notation for 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea?
The canonical SMILES for 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea is CCC(C)(NC(=O)Nc1ccc2c(c1F)CN(C)C2=O)c1ccc(-c2cncc(C#N)c2)cc1OC.
What is the InChIKey of 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea?
The InChIKey is XITFFQAPWDDPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-5-27(2,21-8-6-17(11-23(21)36-4)18-10-16(12-29)13-30-14-18)32-26(35)31-22-9-7-19-20(24(22)28)15-33(3)25(19)34/h6-11,13-14H,5,15H2,1-4H3,(H2,31,32,35).
What are the key properties of 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea?
1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea has a molecular weight of 487.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]butan-2-yl]-3-(4-fluoro-2-methyl-1-oxo-3H-isoindol-5-yl)urea is sourced from PubChem (CID 176565079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).