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

C24H33ClF2N6O5 — CID 137025831

IUPACtert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CCC(F)(F)CC4)cnn23)CC1.Cl
InChIInChI=1S/C24H32F2N6O5.ClH/c1-23(2,3)37-22(35)31-10-6-14(7-11-31)17-12-18(33)28-20-16(13-27-32(17)20)19(30-36)29-21(34)15-4-8-24(25,26)9-5-15;/h12-15,36H,4-11H2,1-3H3,(H,28,33)(H,29,30,34);1H
InChIKeyLAMXWIMSTURZIG-UHFFFAOYSA-N
MW559.01 g/mol
LogP3.64
Rot. Bonds3

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

tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 137025831) has the molecular formula C24H33ClF2N6O5 and a molecular weight of 559.01 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID137025831
Molecular FormulaC24H33ClF2N6O5
Molecular Weight559.01 g/mol
Exact Mass558.22
IUPAC Nametert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CCC(F)(F)CC4)cnn23)CC1.Cl
InChIInChI=1S/C24H32F2N6O5.ClH/c1-23(2,3)37-22(35)31-10-6-14(7-11-31)17-12-18(33)28-20-16(13-27-32(17)20)19(30-36)29-21(34)15-4-8-24(25,26)9-5-15;/h12-15,36H,4-11H2,1-3H3,(H,28,33)(H,29,30,34);1H
InChIKeyLAMXWIMSTURZIG-UHFFFAOYSA-N
XLogP3.64
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.01
LogP ≤ 53.64
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

tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018294
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
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
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
tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026130
tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026162
tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026163
2-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-carboxylic acid
CID 137026331
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;hydrochloride
CID 137251715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride (CID 137025831) is tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CCC(F)(F)CC4)cnn23)CC1.Cl.
What is the InChIKey of tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is LAMXWIMSTURZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N6O5.ClH/c1-23(2,3)37-22(35)31-10-6-14(7-11-31)17-12-18(33)28-20-16(13-27-32(17)20)19(30-36)29-21(34)15-4-8-24(25,26)9-5-15;/h12-15,36H,4-11H2,1-3H3,(H,28,33)(H,29,30,34);1H.
What are the key properties of tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 559.01 g/mol, XLogP of 3.64, 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-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 137025831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).