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

C26H24FN7O — CID 118632994

IUPAC4-[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
SMILESCn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC5NCCC5C4)cc3=O)ccc2n1
InChIInChI=1S/C26H24FN7O/c1-32-14-19-10-20(4-5-23(19)31-32)34-25(35)12-24(33-9-7-22-18(15-33)6-8-29-22)30-26(34)16-2-3-17(13-28)21(27)11-16/h2-5,10-12,14,18,22,29H,6-9,15H2,1H3
InChIKeyGPTZXGCWBOVOCD-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.99
Rot. Bonds3

About 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

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 (PubChem CID 118632994) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118632994
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name4-[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
SMILESCn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC5NCCC5C4)cc3=O)ccc2n1
InChIInChI=1S/C26H24FN7O/c1-32-14-19-10-20(4-5-23(19)31-32)34-25(35)12-24(33-9-7-22-18(15-33)6-8-29-22)30-26(34)16-2-3-17(13-28)21(27)11-16/h2-5,10-12,14,18,22,29H,6-9,15H2,1H3
InChIKeyGPTZXGCWBOVOCD-UHFFFAOYSA-N
XLogP2.99
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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
2-(4-cyano-3-fluorophenyl)-5-methyl-3-(2-methylindazol-5-yl)imidazole-4-carboxylic acid
CID 118626653
2-fluoro-4-[5-fluoro-4-formyl-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile
CID 166907852
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
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920657
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920626
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC5NCCC5C4)cc3=O)ccc2n1.
What is the InChIKey of 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?
The InChIKey is GPTZXGCWBOVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-32-14-19-10-20(4-5-23(19)31-32)34-25(35)12-24(33-9-7-22-18(15-33)6-8-29-22)30-26(34)16-2-3-17(13-28)21(27)11-16/h2-5,10-12,14,18,22,29H,6-9,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 469.52 g/mol, XLogP of 2.99, 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[3,2-c]pyridin-5-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118632994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).