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

C27H29F2N5O5 — CID 59460790

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

methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460790) has the molecular formula C27H29F2N5O5 and a molecular weight of 541.56 g/mol. Its IUPAC name is methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]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)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 59460790
• Molecular Formula: C27H29F2N5O5
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.21
• IUPAC Name: methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]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)NCc4cccc(OC(F)F)c4)nc4ccnn34)(CC1)CC2
• InChI: InChI=1S/C27H29F2N5O5/c1-38-24(37)27-9-6-26(7-10-27,8-11-27)16-31-23(36)20-14-19(33-21-5-12-32-34(20)21)22(35)30-15-17-3-2-4-18(13-17)39-25(28)29/h2-5,12-14,25H,6-11,15-16H2,1H3,(H,30,35)(H,31,36)
• InChIKey: QRHVRTPGBIFTFD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]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)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460790) is methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]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)phenyl]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)phenyl]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)NCc4cccc(OC(F)F)c4)nc4ccnn34)(CC1)CC2.

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

The InChIKey is QRHVRTPGBIFTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O5/c1-38-24(37)27-9-6-26(7-10-27,8-11-27)16-31-23(36)20-14-19(33-21-5-12-32-34(20)21)22(35)30-15-17-3-2-4-18(13-17)39-25(28)29/h2-5,12-14,25H,6-11,15-16H2,1H3,(H,30,35)(H,31,36).

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

methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 541.56 g/mol, XLogP of 3.50, 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)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).