methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate

C31H23ClF2N6O5 — CID 58916735

About methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate

methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate (PubChem CID 58916735) has the molecular formula C31H23ClF2N6O5 and a molecular weight of 633.01 g/mol. Its IUPAC name is methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate
• PubChem CID: 58916735
• Molecular Formula: C31H23ClF2N6O5
• Molecular Weight: 633.01 g/mol
• Exact Mass: 632.14
• IUPAC Name: methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1
• InChI: InChI=1S/C31H23ClF2N6O5/c1-45-31(44)19-9-6-17(7-10-19)14-36-30(43)26-13-25(29(42)35-15-18-8-11-22(33)23(34)12-18)38-27-20(16-37-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-13,16H,14-15H2,1H3,(H,35,42)(H,36,43)(H,39,41)
• InChIKey: ILZOQBRFJDFRDP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.01
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate (CID 58916735) is methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1.

What is the InChIKey of methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate?

The InChIKey is ILZOQBRFJDFRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF2N6O5/c1-45-31(44)19-9-6-17(7-10-19)14-36-30(43)26-13-25(29(42)35-15-18-8-11-22(33)23(34)12-18)38-27-20(16-37-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-13,16H,14-15H2,1H3,(H,35,42)(H,36,43)(H,39,41).

What are the key properties of methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate?

methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate has a molecular weight of 633.01 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58916735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).