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

C23H25F2N9O3 — CID 140880371

IUPACtert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate
SMILES[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC(F)(F)C5)nn34)cn2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25F2N9O3/c1-21(2,3)37-20(36)32-12-22(13-32,11-26-4)33-10-15(9-28-33)17-27-6-5-16-29-19(31-34(16)17)30-18(35)14-7-23(24,25)8-14/h5-6,9-10,14H,7-8,11-13H2,1-3H3,(H,30,31,35)
InChIKeyDJRIABCECISMRY-UHFFFAOYSA-N
MW513.51 g/mol
LogP2.84
Rot. Bonds5

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

tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate (PubChem CID 140880371) has the molecular formula C23H25F2N9O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate
PubChem CID140880371
Molecular FormulaC23H25F2N9O3
Molecular Weight513.51 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate
SMILES[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC(F)(F)C5)nn34)cn2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25F2N9O3/c1-21(2,3)37-20(36)32-12-22(13-32,11-26-4)33-10-15(9-28-33)17-27-6-5-16-29-19(31-34(16)17)30-18(35)14-7-23(24,25)8-14/h5-6,9-10,14H,7-8,11-13H2,1-3H3,(H,30,31,35)
InChIKeyDJRIABCECISMRY-UHFFFAOYSA-N
XLogP2.84
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate (CID 140880371) is tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate is [C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC(F)(F)C5)nn34)cn2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate?
The InChIKey is DJRIABCECISMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N9O3/c1-21(2,3)37-20(36)32-12-22(13-32,11-26-4)33-10-15(9-28-33)17-27-6-5-16-29-19(31-34(16)17)30-18(35)14-7-23(24,25)8-14/h5-6,9-10,14H,7-8,11-13H2,1-3H3,(H,30,31,35).
What are the key properties of tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate?
tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[(3,3-difluorocyclobutanecarbonyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(isocyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 140880371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).