2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide

C17H17N11O3S — CID 134303226

IUPAC2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide
SMILESCS(=O)(=O)NN1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)CC#N)nn34)cn2)C1
InChIInChI=1S/C17H17N11O3S/c1-32(30,31)25-26-10-17(11-26,4-6-19)27-9-12(8-21-27)15-20-7-3-13-22-16(24-28(13)15)23-14(29)2-5-18/h3,7-9,25H,2,4,10-11H2,1H3,(H,23,24,29)
InChIKeyKHFNEGYGZAFOLV-UHFFFAOYSA-N
MW455.46 g/mol
LogP-0.77
Rot. Bonds7

About 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide

2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide (PubChem CID 134303226) has the molecular formula C17H17N11O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide
PubChem CID134303226
Molecular FormulaC17H17N11O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide
SMILESCS(=O)(=O)NN1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)CC#N)nn34)cn2)C1
InChIInChI=1S/C17H17N11O3S/c1-32(30,31)25-26-10-17(11-26,4-6-19)27-9-12(8-21-27)15-20-7-3-13-22-16(24-28(13)15)23-14(29)2-5-18/h3,7-9,25H,2,4,10-11H2,1H3,(H,23,24,29)
InChIKeyKHFNEGYGZAFOLV-UHFFFAOYSA-N
XLogP-0.77
TPSA186.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[3-[4-[2-(methylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfanyl)azetidin-3-yl]acetonitrile
CID 145177414
tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 134303230
carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten
CID 158074292
N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
CID 140880399
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 122667431
3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 135147553
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 166995595
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfanylazetidin-3-yl]acetonitrile
CID 145177403
4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
CID 58014600
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide (CID 134303226) is 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide is CS(=O)(=O)NN1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)CC#N)nn34)cn2)C1.
What is the InChIKey of 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide?
The InChIKey is KHFNEGYGZAFOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N11O3S/c1-32(30,31)25-26-10-17(11-26,4-6-19)27-9-12(8-21-27)15-20-7-3-13-22-16(24-28(13)15)23-14(29)2-5-18/h3,7-9,25H,2,4,10-11H2,1H3,(H,23,24,29).
What are the key properties of 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide?
2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide has a molecular weight of 455.46 g/mol, XLogP of -0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[5-[1-[3-(cyanomethyl)-1-(methanesulfonamido)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 134303226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).