2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile

C25H23ClN6O3S — CID 86301338

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Cn1c(N2CCC[C@@H](N)C2)nn2cc(S(=O)(=O)c3ccccc3)cc2c1=O
InChIInChI=1S/C25H23ClN6O3S/c26-19-9-8-17(13-27)18(11-19)14-31-24(33)23-12-22(36(34,35)21-6-2-1-3-7-21)16-32(23)29-25(31)30-10-4-5-20(28)15-30/h1-3,6-9,11-12,16,20H,4-5,10,14-15,28H2/t20-/m1/s1
InChIKeyWWKBZMCAFUJAPI-HXUWFJFHSA-N
MW523.02 g/mol
LogP2.83
Rot. Bonds5

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile (PubChem CID 86301338) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile
PubChem CID86301338
Molecular FormulaC25H23ClN6O3S
Molecular Weight523.02 g/mol
Exact Mass522.12
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Cn1c(N2CCC[C@@H](N)C2)nn2cc(S(=O)(=O)c3ccccc3)cc2c1=O
InChIInChI=1S/C25H23ClN6O3S/c26-19-9-8-17(13-27)18(11-19)14-31-24(33)23-12-22(36(34,35)21-6-2-1-3-7-21)16-32(23)29-25(31)30-10-4-5-20(28)15-30/h1-3,6-9,11-12,16,20H,4-5,10,14-15,28H2/t20-/m1/s1
InChIKeyWWKBZMCAFUJAPI-HXUWFJFHSA-N
XLogP2.83
TPSA126.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile with MolForge

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Related Compounds

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide
CID 86301498
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 58224049
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[6-[(3R)-3-aminopiperidin-1-yl]-8-oxoimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 58224079
2-[[6-(3-aminopiperidin-1-yl)-8-oxoimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 67122504
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile (CID 86301338) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Cn1c(N2CCC[C@@H](N)C2)nn2cc(S(=O)(=O)c3ccccc3)cc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile?
The InChIKey is WWKBZMCAFUJAPI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c26-19-9-8-17(13-27)18(11-19)14-31-24(33)23-12-22(36(34,35)21-6-2-1-3-7-21)16-32(23)29-25(31)30-10-4-5-20(28)15-30/h1-3,6-9,11-12,16,20H,4-5,10,14-15,28H2/t20-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile has a molecular weight of 523.02 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(benzenesulfonyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]-4-chlorobenzonitrile is sourced from PubChem (CID 86301338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).