tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H28F2N6O5 — CID 137018491

IUPACtert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-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)C4CC(F)(F)C4)cnn23)CC1
InChIInChI=1S/C22H28F2N6O5/c1-21(2,3)35-20(33)29-6-4-12(5-7-29)15-8-16(31)26-18-14(11-25-30(15)18)17(28-34)27-19(32)13-9-22(23,24)10-13/h8,11-13,34H,4-7,9-10H2,1-3H3,(H,26,31)(H,27,28,32)
InChIKeyQJQWFESTIONOII-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018491) has the molecular formula C22H28F2N6O5 and a molecular weight of 494.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018491
Molecular FormulaC22H28F2N6O5
Molecular Weight494.50 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-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)C4CC(F)(F)C4)cnn23)CC1
InChIInChI=1S/C22H28F2N6O5/c1-21(2,3)35-20(33)29-6-4-12(5-7-29)15-8-16(31)26-18-14(11-25-30(15)18)17(28-34)27-19(32)13-9-22(23,24)10-13/h8,11-13,34H,4-7,9-10H2,1-3H3,(H,26,31)(H,27,28,32)
InChIKeyQJQWFESTIONOII-UHFFFAOYSA-N
XLogP2.43
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.43
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
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
tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018502
3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025631
2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025671
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025734
tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
CID 137025735
tert-butyl 4-[3-(4,4-difluoropiperidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025810
3,3,3-trifluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018491) is tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-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-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-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)C4CC(F)(F)C4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is QJQWFESTIONOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O5/c1-21(2,3)35-20(33)29-6-4-12(5-7-29)15-8-16(31)26-18-14(11-25-30(15)18)17(28-34)27-19(32)13-9-22(23,24)10-13/h8,11-13,34H,4-7,9-10H2,1-3H3,(H,26,31)(H,27,28,32).
What are the key properties of tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 2.43, 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-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).