(6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane

C58H84AlBBr2Cl2F7N9O9 — CID 159841852

About (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane

(6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane (PubChem CID 159841852) has the molecular formula C58H84AlBBr2Cl2F7N9O9 and a molecular weight of 1452.86 g/mol. Its IUPAC name is (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane.

Molecular Properties

• Compound Name: (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane
• PubChem CID: 159841852
• Molecular Formula: C58H84AlBBr2Cl2F7N9O9
• Molecular Weight: 1452.86 g/mol
• Exact Mass: 1449.39
• IUPAC Name: (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane
• SMILES: C.C.C.C.C.CC1(C)OB(c2cc(F)c(Cl)cc2F)OC1(C)C.CCOC(=O)c1nn2c(c1Br)OC[C@@H](F)C2.C[Al](C)C.NC1CC1.O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2.O=C(NC1CC1)c1nn2c(c1Br)OC[C@@H](F)C2
• InChI: InChI=1S/C16H13ClF3N3O2.C12H14BClF2O2.C10H11BrFN3O2.C9H10BrFN2O3.C3H7N.5CH4.3CH3.Al/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23;1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15;11-7-8(9(16)13-6-1-2-6)14-15-3-5(12)4-17-10(7)15;1-2-15-9(14)7-6(10)8-13(12-7)3-5(11)4-16-8;4-3-1-2-3;;;;;;;;;/h3-4,7-8H,1-2,5-6H2,(H,21,24);5-6H,1-4H3;5-6H,1-4H2,(H,13,16);5H,2-4H2,1H3;3H,1-2,4H2;5*1H4;3*1H3;/t7-;;2*5-;;;;;;;;;;/m0.00........../s1
• InChIKey: KKHLGSYRUNPKPI-FVKDRWPBSA-N
• XLogP: 13.50
• TPSA: 210.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.86
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane?

The IUPAC name of (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane (CID 159841852) is (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane.

What is the SMILES notation for (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane?

The canonical SMILES for (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane is C.C.C.C.C.CC1(C)OB(c2cc(F)c(Cl)cc2F)OC1(C)C.CCOC(=O)c1nn2c(c1Br)OC[C@@H](F)C2.C[Al](C)C.NC1CC1.O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2.O=C(NC1CC1)c1nn2c(c1Br)OC[C@@H](F)C2.

What is the InChIKey of (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane?

The InChIKey is KKHLGSYRUNPKPI-FVKDRWPBSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2.C12H14BClF2O2.C10H11BrFN3O2.C9H10BrFN2O3.C3H7N.5CH4.3CH3.Al/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23;1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15;11-7-8(9(16)13-6-1-2-6)14-15-3-5(12)4-17-10(7)15;1-2-15-9(14)7-6(10)8-13(12-7)3-5(11)4-16-8;4-3-1-2-3;;;;;;;;;/h3-4,7-8H,1-2,5-6H2,(H,21,24);5-6H,1-4H3;5-6H,1-4H2,(H,13,16);5H,2-4H2,1H3;3H,1-2,4H2;5*1H4;3*1H3;/t7-;;2*5-;;;;;;;;;;/m0.00........../s1.

What are the key properties of (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane?

(6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane has a molecular weight of 1452.86 g/mol, XLogP of 13.50, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-bromo-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropanamine;ethyl (6S)-3-bromo-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;methane;trimethylalumane is sourced from PubChem (CID 159841852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).