tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H29F3N6O5 — CID 137018493

IUPACtert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C(C)(C)C(F)(F)F)cnn23)CC1
InChIInChI=1S/C22H29F3N6O5/c1-20(2,3)36-19(34)30-8-6-12(7-9-30)14-10-15(32)27-17-13(11-26-31(14)17)16(29-35)28-18(33)21(4,5)22(23,24)25/h10-12,35H,6-9H2,1-5H3,(H,27,32)(H,28,29,33)
InChIKeyUAMQNSFKYTYILT-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018493) has the molecular formula C22H29F3N6O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018493
Molecular FormulaC22H29F3N6O5
Molecular Weight514.51 g/mol
Exact Mass514.22
IUPAC Nametert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C(C)(C)C(F)(F)F)cnn23)CC1
InChIInChI=1S/C22H29F3N6O5/c1-20(2,3)36-19(34)30-8-6-12(7-9-30)14-10-15(32)27-17-13(11-26-31(14)17)16(29-35)28-18(33)21(4,5)22(23,24)25/h10-12,35H,6-9H2,1-5H3,(H,27,32)(H,28,29,33)
InChIKeyUAMQNSFKYTYILT-UHFFFAOYSA-N
XLogP2.98
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US10118930, Example 101
CID 137018280
US10118930, Example 103
CID 137018571
US10118930, Example 326
CID 137018650
US10118930, Example 362
CID 137018668
US10118930, Example 99
CID 137018285
US10118930, Example 19
CID 137018318
US10118930, Example 324
CID 137018323
US10118930, Example 93
CID 137018341
US10118930, Example 96
CID 137018343
US10118930, Example 342
CID 137018378
US10118930, Example 21
CID 137018451
US10118930, Example 78
CID 137251677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018493) is tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C(C)(C)C(F)(F)F)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is UAMQNSFKYTYILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O5/c1-20(2,3)36-19(34)30-8-6-12(7-9-30)14-10-15(32)27-17-13(11-26-31(14)17)16(29-35)28-18(33)21(4,5)22(23,24)25/h10-12,35H,6-9H2,1-5H3,(H,27,32)(H,28,29,33).
What are the key properties of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 514.51 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).