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

C26H23F2N7O — CID 129125242

IUPAC4-[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
SMILESCn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC5CNCC5C4)c(F)c3=O)ccc2n1
InChIInChI=1S/C26H23F2N7O/c1-33-13-18-8-20(4-5-22(18)32-33)35-24(15-2-3-16(10-29)21(27)9-15)31-25(23(28)26(35)36)34-7-6-17-11-30-12-19(17)14-34/h2-5,8-9,13,17,19,30H,6-7,11-12,14H2,1H3
InChIKeyZBEACGUGSSQJDK-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.98
Rot. Bonds3

About 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

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 (PubChem CID 129125242) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID129125242
Molecular FormulaC26H23F2N7O
Molecular Weight487.51 g/mol
Exact Mass487.19
IUPAC Name4-[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
SMILESCn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC5CNCC5C4)c(F)c3=O)ccc2n1
InChIInChI=1S/C26H23F2N7O/c1-33-13-18-8-20(4-5-22(18)32-33)35-24(15-2-3-16(10-29)21(27)9-15)31-25(23(28)26(35)36)34-7-6-17-11-30-12-19(17)14-34/h2-5,8-9,13,17,19,30H,6-7,11-12,14H2,1H3
InChIKeyZBEACGUGSSQJDK-UHFFFAOYSA-N
XLogP2.98
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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)-5-fluoro-1-(2-methylindazol-5-yl)-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)-5-fluoro-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 129125242) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC5CNCC5C4)c(F)c3=O)ccc2n1.
What is the InChIKey of 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?
The InChIKey is ZBEACGUGSSQJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O/c1-33-13-18-8-20(4-5-22(18)32-33)35-24(15-2-3-16(10-29)21(27)9-15)31-25(23(28)26(35)36)34-7-6-17-11-30-12-19(17)14-34/h2-5,8-9,13,17,19,30H,6-7,11-12,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 487.51 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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)-5-fluoro-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 129125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).