4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

C26H25F2N5O2 — CID 118633071

IUPAC4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(N3CCC4CNCC4C3)c(C)c2=O)cc1F
InChIInChI=1S/C26H25F2N5O2/c1-15-24(32-8-7-18-12-30-13-19(18)14-32)31-25(16-3-4-17(11-29)21(27)9-16)33(26(15)34)20-5-6-23(35-2)22(28)10-20/h3-6,9-10,18-19,30H,7-8,12-14H2,1-2H3
InChIKeyJQWXTEJEZUKNGP-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.41
Rot. Bonds4

About 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 118633071) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID118633071
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(N3CCC4CNCC4C3)c(C)c2=O)cc1F
InChIInChI=1S/C26H25F2N5O2/c1-15-24(32-8-7-18-12-30-13-19(18)14-32)31-25(16-3-4-17(11-29)21(27)9-16)33(26(15)34)20-5-6-23(35-2)22(28)10-20/h3-6,9-10,18-19,30H,7-8,12-14H2,1-2H3
InChIKeyJQWXTEJEZUKNGP-UHFFFAOYSA-N
XLogP3.41
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-fluoro-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 129125242
4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633089
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 135326463
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one
CID 140784974
5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 159050001
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 129125412
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)imidazole-4-carboxylic acid
CID 118626615
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118632994
4-[5-chloro-1-(4-methoxy-3-methylphenyl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907905
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 118633071) is 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(N3CCC4CNCC4C3)c(C)c2=O)cc1F.
What is the InChIKey of 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is JQWXTEJEZUKNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-15-24(32-8-7-18-12-30-13-19(18)14-32)31-25(16-3-4-17(11-29)21(27)9-16)33(26(15)34)20-5-6-23(35-2)22(28)10-20/h3-6,9-10,18-19,30H,7-8,12-14H2,1-2H3.
What are the key properties of 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 477.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118633071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).