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

C24H30BN5O6 — CID 174013057

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

methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate (PubChem CID 174013057) has the molecular formula C24H30BN5O6 and a molecular weight of 495.35 g/mol. Its IUPAC name is methyl 2-[5-[[4-carbamoyl-1-[(3R,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: methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
• PubChem CID: 174013057
• Molecular Formula: C24H30BN5O6
• Molecular Weight: 495.35 g/mol
• Exact Mass: 495.23
• IUPAC Name: methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
• SMILES: COC(=O)Cc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1B1OCC(C)(C)CO1
• InChI: InChI=1S/C24H30BN5O6/c1-24(2)13-35-25(36-14-24)19-5-4-17(8-16(19)9-21(31)33-3)28-23-18(22(27)32)11-30(29-23)20-12-34-7-6-15(20)10-26/h4-5,8,11,15,20H,6-7,9,12-14H2,1-3H3,(H2,27,32)(H,28,29)/t15-,20+/m1/s1
• InChIKey: BTOAQXQOTYSDJN-QRWLVFNGSA-N
• XLogP: 1.31
• TPSA: 150.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-carbamoyl-1-[(3R,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 methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate (CID 174013057) is methyl 2-[5-[[4-carbamoyl-1-[(3R,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 methyl 2-[5-[[4-carbamoyl-1-[(3R,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 methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate is COC(=O)Cc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1B1OCC(C)(C)CO1.

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

The InChIKey is BTOAQXQOTYSDJN-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H30BN5O6/c1-24(2)13-35-25(36-14-24)19-5-4-17(8-16(19)9-21(31)33-3)28-23-18(22(27)32)11-30(29-23)20-12-34-7-6-15(20)10-26/h4-5,8,11,15,20H,6-7,9,12-14H2,1-3H3,(H2,27,32)(H,28,29)/t15-,20+/m1/s1.

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

methyl 2-[5-[[4-carbamoyl-1-[(3R,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 495.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[4-carbamoyl-1-[(3R,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 174013057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).