3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide

C18H20F2N6O4 — CID 139333556

IUPAC3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide
SMILESO=CN1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CC(F)(F)C4)cnn23)CC1
InChIInChI=1S/C18H20F2N6O4/c19-18(20)6-11(7-18)17(29)23-15(24-30)12-8-21-26-13(5-14(28)22-16(12)26)10-1-3-25(9-27)4-2-10/h5,8-11,30H,1-4,6-7H2,(H,22,28)(H,23,24,29)
InChIKeyYBEAWNKALWCLFW-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.66
Rot. Bonds4

About 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide

3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide (PubChem CID 139333556) has the molecular formula C18H20F2N6O4 and a molecular weight of 422.39 g/mol. Its IUPAC name is 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide
PubChem CID139333556
Molecular FormulaC18H20F2N6O4
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide
SMILESO=CN1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CC(F)(F)C4)cnn23)CC1
InChIInChI=1S/C18H20F2N6O4/c19-18(20)6-11(7-18)17(29)23-15(24-30)12-8-21-26-13(5-14(28)22-16(12)26)10-1-3-25(9-27)4-2-10/h5,8-11,30H,1-4,6-7H2,(H,22,28)(H,23,24,29)
InChIKeyYBEAWNKALWCLFW-UHFFFAOYSA-N
XLogP0.66
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide (CID 139333556) is 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide is O=CN1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CC(F)(F)C4)cnn23)CC1.
What is the InChIKey of 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide?
The InChIKey is YBEAWNKALWCLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O4/c19-18(20)6-11(7-18)17(29)23-15(24-30)12-8-21-26-13(5-14(28)22-16(12)26)10-1-3-25(9-27)4-2-10/h5,8-11,30H,1-4,6-7H2,(H,22,28)(H,23,24,29).
What are the key properties of 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide?
3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(E)-C-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-hydroxycarbonimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 139333556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).