tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C27H37F2N5O4 — CID 145075507

About tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 145075507) has the molecular formula C27H37F2N5O4 and a molecular weight of 533.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 145075507
• Molecular Formula: C27H37F2N5O4
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.28
• IUPAC Name: tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC/C(C)=C(/N=C(\OC)C1CC(F)(F)C1)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
• InChI: InChI=1S/C27H37F2N5O4/c1-7-16(2)22(32-24(37-6)18-13-27(28,29)14-18)19-15-30-34-20(12-21(35)31-23(19)34)17-8-10-33(11-9-17)25(36)38-26(3,4)5/h12,15,17-18H,7-11,13-14H2,1-6H3,(H,31,35)/b22-16+,32-24-
• InChIKey: NUZBQOYDCUSUDX-NZPVDMBDSA-N
• XLogP: 5.37
• TPSA: 101.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 145075507) is tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC/C(C)=C(/N=C(\OC)C1CC(F)(F)C1)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.

What is the InChIKey of tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is NUZBQOYDCUSUDX-NZPVDMBDSA-N. The full InChI is InChI=1S/C27H37F2N5O4/c1-7-16(2)22(32-24(37-6)18-13-27(28,29)14-18)19-15-30-34-20(12-21(35)31-23(19)34)17-8-10-33(11-9-17)25(36)38-26(3,4)5/h12,15,17-18H,7-11,13-14H2,1-6H3,(H,31,35)/b22-16+,32-24-.

What are the key properties of tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 533.62 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(E)-1-[[(3,3-difluorocyclobutyl)-methoxymethylidene]amino]-2-methylbut-1-enyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 145075507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).