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

C32H25ClF2N6O5 — CID 58916633

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

methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate (PubChem CID 58916633) has the molecular formula C32H25ClF2N6O5 and a molecular weight of 647.04 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 58916633
• Molecular Formula: C32H25ClF2N6O5
• Molecular Weight: 647.04 g/mol
• Exact Mass: 646.15
• IUPAC Name: methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1
• InChI: InChI=1S/C32H25ClF2N6O5/c1-17(19-8-10-20(11-9-19)32(45)46-2)38-31(44)27-14-26(30(43)36-15-18-7-12-23(34)24(35)13-18)39-28-21(16-37-41(27)28)29(42)40-25-6-4-3-5-22(25)33/h3-14,16-17H,15H2,1-2H3,(H,36,43)(H,38,44)(H,40,42)/t17-/m0/s1
• InChIKey: JZZALLJITPQMCT-KRWDZBQOSA-N
• XLogP: 5.12
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate (CID 58916633) is methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate.

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

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

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

The InChIKey is JZZALLJITPQMCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H25ClF2N6O5/c1-17(19-8-10-20(11-9-19)32(45)46-2)38-31(44)27-14-26(30(43)36-15-18-7-12-23(34)24(35)13-18)39-28-21(16-37-41(27)28)29(42)40-25-6-4-3-5-22(25)33/h3-14,16-17H,15H2,1-2H3,(H,36,43)(H,38,44)(H,40,42)/t17-/m0/s1.

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

methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 647.04 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58916633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).