methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate

C44H54BBrN10O10 — CID 165087406

About methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate

methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate (PubChem CID 165087406) has the molecular formula C44H54BBrN10O10 and a molecular weight of 973.69 g/mol. Its IUPAC name is methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate.

Molecular Properties

• Compound Name: methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
• PubChem CID: 165087406
• Molecular Formula: C44H54BBrN10O10
• Molecular Weight: 973.69 g/mol
• Exact Mass: 972.33
• IUPAC Name: methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
• SMILES: C.COC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C#N)cc2C(N)=O)cc1B1OCC(C)(C)CO1.COC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C#N)cc2C(N)=O)cc1Br
• InChI: InChI=1S/C24H30BN5O6.C19H20BrN5O4.CH4/c1-24(2)13-35-25(36-14-24)19-9-17(5-4-15(19)8-21(31)33-3)28-23-18(22(27)32)11-30(29-23)20-12-34-7-6-16(20)10-26;1-28-17(26)6-11-2-3-13(7-15(11)20)23-19-14(18(22)27)9-25(24-19)16-10-29-5-4-12(16)8-21;/h4-5,9,11,16,20H,6-8,12-14H2,1-3H3,(H2,27,32)(H,28,29);2-3,7,9,12,16H,4-6,10H2,1H3,(H2,22,27)(H,23,24);1H4/t16-,20?;12-,16?;/m11./s1
• InChIKey: WCWGZHUULUCLBV-YKPDLKNISA-N
• XLogP: 4.25
• TPSA: 282.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

The IUPAC name of methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate (CID 165087406) is methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate.

What is the SMILES notation for methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

The canonical SMILES for methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate is C.COC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C#N)cc2C(N)=O)cc1B1OCC(C)(C)CO1.COC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C#N)cc2C(N)=O)cc1Br.

What is the InChIKey of methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

The InChIKey is WCWGZHUULUCLBV-YKPDLKNISA-N. The full InChI is InChI=1S/C24H30BN5O6.C19H20BrN5O4.CH4/c1-24(2)13-35-25(36-14-24)19-9-17(5-4-15(19)8-21(31)33-3)28-23-18(22(27)32)11-30(29-23)20-12-34-7-6-16(20)10-26;1-28-17(26)6-11-2-3-13(7-15(11)20)23-19-14(18(22)27)9-25(24-19)16-10-29-5-4-12(16)8-21;/h4-5,9,11,16,20H,6-8,12-14H2,1-3H3,(H2,27,32)(H,28,29);2-3,7,9,12,16H,4-6,10H2,1H3,(H2,22,27)(H,23,24);1H4/t16-,20?;12-,16?;/m11./s1.

What are the key properties of methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate has a molecular weight of 973.69 g/mol, XLogP of 4.25, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate is sourced from PubChem (CID 165087406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).