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

C22H29ClF2N6O5 — CID 137025735

IUPACtert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-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)C4CC(F)(F)C4)cnn23)CC1.Cl
InChIInChI=1S/C22H28F2N6O5.ClH/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);1H
InChIKeyMPUKZWLJJKOYDO-UHFFFAOYSA-N
MW530.96 g/mol
LogP2.86
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;hydrochloride

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 (PubChem CID 137025735) has the molecular formula C22H29ClF2N6O5 and a molecular weight of 530.96 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;hydrochloride.

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;hydrochloride
PubChem CID137025735
Molecular FormulaC22H29ClF2N6O5
Molecular Weight530.96 g/mol
Exact Mass530.19
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;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CC(F)(F)C4)cnn23)CC1.Cl
InChIInChI=1S/C22H28F2N6O5.ClH/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);1H
InChIKeyMPUKZWLJJKOYDO-UHFFFAOYSA-N
XLogP2.86
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.96
LogP ≤ 52.86
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
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;hydrochloride (CID 137025735) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)C4CC(F)(F)C4)cnn23)CC1.Cl.
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;hydrochloride?
The InChIKey is MPUKZWLJJKOYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O5.ClH/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);1H.
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;hydrochloride?
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 has a molecular weight of 530.96 g/mol, XLogP of 2.86, 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;hydrochloride is sourced from PubChem (CID 137025735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).