tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C23H25F2N9O3 — CID 122667530

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC(F)(F)C5)nn34)cn2)C1
InChIInChI=1S/C23H25F2N9O3/c1-21(2,3)37-20(36)32-12-22(13-32,5-6-26)33-11-15(10-28-33)17-27-7-4-16-29-19(31-34(16)17)30-18(35)14-8-23(24,25)9-14/h4,7,10-11,14H,5,8-9,12-13H2,1-3H3,(H,30,31,35)
InChIKeyNLCVROBTFJXLEG-UHFFFAOYSA-N
MW513.51 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 122667530) has the molecular formula C23H25F2N9O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID122667530
Molecular FormulaC23H25F2N9O3
Molecular Weight513.51 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC(F)(F)C5)nn34)cn2)C1
InChIInChI=1S/C23H25F2N9O3/c1-21(2,3)37-20(36)32-12-22(13-32,5-6-26)33-11-15(10-28-33)17-27-7-4-16-29-19(31-34(16)17)30-18(35)14-8-23(24,25)9-14/h4,7,10-11,14H,5,8-9,12-13H2,1-3H3,(H,30,31,35)
InChIKeyNLCVROBTFJXLEG-UHFFFAOYSA-N
XLogP2.83
TPSA143.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 122667530) is tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC(F)(F)C5)nn34)cn2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is NLCVROBTFJXLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N9O3/c1-21(2,3)37-20(36)32-12-22(13-32,5-6-26)33-11-15(10-28-33)17-27-7-4-16-29-19(31-34(16)17)30-18(35)14-8-23(24,25)9-14/h4,7,10-11,14H,5,8-9,12-13H2,1-3H3,(H,30,31,35).
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 122667530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).