methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C27H28F3N5O5 — CID 59460970

About methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460970) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 59460970
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)F)c4)nc4ccnn34)(CC1)CC2
• InChI: InChI=1S/C27H28F3N5O5/c1-39-24(38)27-8-5-26(6-9-27,7-10-27)15-32-23(37)19-13-18(34-21-4-11-33-35(19)21)22(36)31-14-16-2-3-17(28)20(12-16)40-25(29)30/h2-4,11-13,25H,5-10,14-15H2,1H3,(H,31,36)(H,32,37)
• InChIKey: QZYSDVVCLMKFHX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460970) is methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)F)c4)nc4ccnn34)(CC1)CC2.

What is the InChIKey of methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is QZYSDVVCLMKFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-39-24(38)27-8-5-26(6-9-27,7-10-27)15-32-23(37)19-13-18(34-21-4-11-33-35(19)21)22(36)31-14-16-2-3-17(28)20(12-16)40-25(29)30/h2-4,11-13,25H,5-10,14-15H2,1H3,(H,31,36)(H,32,37).

What are the key properties of methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 559.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).