tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane

C66H70Cl3F9N14O6 — CID 157183424

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane (PubChem CID 157183424) has the molecular formula C66H70Cl3F9N14O6 and a molecular weight of 1432.72 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane.

Molecular Properties

• Compound Name: tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane
• PubChem CID: 157183424
• Molecular Formula: C66H70Cl3F9N14O6
• Molecular Weight: 1432.72 g/mol
• Exact Mass: 1430.45
• IUPAC Name: tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane
• SMILES: C.CC.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.CN.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC21CC(F)(F)C1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C3(C2)CC(F)(F)C3)cc1
• InChI: InChI=1S/C25H19ClF3N5O2.C21H22ClF3N4O3.C16H14ClF3N4O.C2H6.CH5N.CH4/c1-31-16-5-2-14(3-6-16)8-20(35)33-10-19-21(23(30)36)22(15-4-7-18(27)17(26)9-15)32-34(19)24(13-33)11-25(28,29)12-24;1-19(2,3)32-18(31)28-7-14-15(17(26)30)16(11-4-5-13(23)12(22)6-11)27-29(14)20(10-28)8-21(24,25)9-20;17-9-3-8(1-2-10(9)18)13-12(14(21)25)11-4-22-7-15(24(11)23-13)5-16(19,20)6-15;2*1-2;/h2-7,9H,8,10-13H2,(H2,30,36);4-6H,7-10H2,1-3H3,(H2,26,30);1-3,22H,4-7H2,(H2,21,25);1-2H3;2H2,1H3;1H4
• InChIKey: AOVGHKFYNKQHRH-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 274.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.72
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane?

The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane (CID 157183424) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane.

What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane?

The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane is C.CC.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.CN.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC21CC(F)(F)C1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C3(C2)CC(F)(F)C3)cc1.

What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane?

The InChIKey is AOVGHKFYNKQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2.C21H22ClF3N4O3.C16H14ClF3N4O.C2H6.CH5N.CH4/c1-31-16-5-2-14(3-6-16)8-20(35)33-10-19-21(23(30)36)22(15-4-7-18(27)17(26)9-15)32-34(19)24(13-33)11-25(28,29)12-24;1-19(2,3)32-18(31)28-7-14-15(17(26)30)16(11-4-5-13(23)12(22)6-11)27-29(14)20(10-28)8-21(24,25)9-20;17-9-3-8(1-2-10(9)18)13-12(14(21)25)11-4-22-7-15(24(11)23-13)5-16(19,20)6-15;2*1-2;/h2-7,9H,8,10-13H2,(H2,30,36);4-6H,7-10H2,1-3H3,(H2,26,30);1-3,22H,4-7H2,(H2,21,25);1-2H3;2H2,1H3;1H4.

What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane?

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane has a molecular weight of 1432.72 g/mol, XLogP of 12.92, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate;2-(3-chloro-4-fluorophenyl)-1',1'-difluoro-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-3-carboxamide;ethane;methanamine;methane is sourced from PubChem (CID 157183424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).