2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide

C23H29BClF3N4O — CID 162762406

About 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide

2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 162762406) has the molecular formula C23H29BClF3N4O and a molecular weight of 480.77 g/mol. Its IUPAC name is 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 162762406
• Molecular Formula: C23H29BClF3N4O
• Molecular Weight: 480.77 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CCCN(CCC(C)C)C(=O)B1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1
• InChI: InChI=1S/C23H29BClF3N4O/c1-4-9-32(10-8-14(2)3)22(33)24-11-17-18(12-24)30-23(25)31-21(17)29-13-15-6-5-7-16(19(15)26)20(27)28/h5-7,14,20H,4,8-13H2,1-3H3,(H,29,30,31)
• InChIKey: MKCGQWYBGPFICI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.77
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide (CID 162762406) is 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide is CCCN(CCC(C)C)C(=O)B1Cc2nc(Cl)nc(NCc3cccc(C(F)F)c3F)c2C1.

What is the InChIKey of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is MKCGQWYBGPFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BClF3N4O/c1-4-9-32(10-8-14(2)3)22(33)24-11-17-18(12-24)30-23(25)31-21(17)29-13-15-6-5-7-16(19(15)26)20(27)28/h5-7,14,20H,4,8-13H2,1-3H3,(H,29,30,31).

What are the key properties of 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide?

2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 480.77 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-N-(3-methylbutyl)-N-propyl-5,7-dihydroborolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162762406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).