6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C43H53B2BrN10O7 — CID 165041592

About 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 165041592) has the molecular formula C43H53B2BrN10O7 and a molecular weight of 923.49 g/mol. Its IUPAC name is 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
• PubChem CID: 165041592
• Molecular Formula: C43H53B2BrN10O7
• Molecular Weight: 923.49 g/mol
• Exact Mass: 922.35
• IUPAC Name: 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
• SMILES: CC(C)C1=CB(O)Oc2ccc(Br)cc21.CC(C)C1=CB(O)Oc2ccc(Nc3nn(C4CCCO[C@@H]4C#N)cc3C(N)=O)cc21.[H]/N=C(N)/C(=C\NC1CCCC[C@@H]1C#N)C(N)=O
• InChI: InChI=1S/C21H24BN5O4.C11H12BBrO2.C11H17N5O/c1-12(2)15-9-22(29)31-18-6-5-13(8-14(15)18)25-21-16(20(24)28)11-27(26-21)17-4-3-7-30-19(17)10-23;1-7(2)10-6-12(14)15-11-4-3-8(13)5-9(10)11;12-5-7-3-1-2-4-9(7)16-6-8(10(13)14)11(15)17/h5-6,8-9,11-12,17,19,29H,3-4,7H2,1-2H3,(H2,24,28)(H,25,26);3-7,14H,1-2H3;6-7,9,16H,1-4H2,(H3,13,14)(H2,15,17)/b;;8-6+/t17?,19-;;7-,9?/m1.1/s1
• InChIKey: OFGQFHNMLDFMLA-PFEVCIDPSA-N
• XLogP: 5.28
• TPSA: 293.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The IUPAC name of 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 165041592) is 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

What is the SMILES notation for 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The canonical SMILES for 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is CC(C)C1=CB(O)Oc2ccc(Br)cc21.CC(C)C1=CB(O)Oc2ccc(Nc3nn(C4CCCO[C@@H]4C#N)cc3C(N)=O)cc21.[H]/N=C(N)/C(=C\NC1CCCC[C@@H]1C#N)C(N)=O.

What is the InChIKey of 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The InChIKey is OFGQFHNMLDFMLA-PFEVCIDPSA-N. The full InChI is InChI=1S/C21H24BN5O4.C11H12BBrO2.C11H17N5O/c1-12(2)15-9-22(29)31-18-6-5-13(8-14(15)18)25-21-16(20(24)28)11-27(26-21)17-4-3-7-30-19(17)10-23;1-7(2)10-6-12(14)15-11-4-3-8(13)5-9(10)11;12-5-7-3-1-2-4-9(7)16-6-8(10(13)14)11(15)17/h5-6,8-9,11-12,17,19,29H,3-4,7H2,1-2H3,(H2,24,28)(H,25,26);3-7,14H,1-2H3;6-7,9,16H,1-4H2,(H3,13,14)(H2,15,17)/b;;8-6+/t17?,19-;;7-,9?/m1.1/s1.

What are the key properties of 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 923.49 g/mol, XLogP of 5.28, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-hydroxy-4-propan-2-yl-1,2-benzoxaborinine;(E)-2-carbamimidoyl-3-[[(2S)-2-cyanocyclohexyl]amino]prop-2-enamide;1-[(2S)-2-cyanooxan-3-yl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 165041592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).