methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C25H26F4N6O3 — CID 59460678

About methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460678) has the molecular formula C25H26F4N6O3 and a molecular weight of 534.51 g/mol. Its IUPAC name is methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 59460678
• Molecular Formula: C25H26F4N6O3
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.20
• IUPAC Name: methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(C(F)(F)F)c5)ncnc34)(CC1)CC2
• InChI: InChI=1S/C25H26F4N6O3/c1-38-22(37)24-7-4-23(5-8-24,6-9-24)12-31-20-18-17(34-35-20)19(33-13-32-18)21(36)30-11-14-2-3-16(26)15(10-14)25(27,28)29/h2-3,10,13H,4-9,11-12H2,1H3,(H,30,36)(H2,31,34,35)
• InChIKey: YCIGIIKCAANVNA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460678) is methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(C(F)(F)F)c5)ncnc34)(CC1)CC2.

What is the InChIKey of methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is YCIGIIKCAANVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O3/c1-38-22(37)24-7-4-23(5-8-24,6-9-24)12-31-20-18-17(34-35-20)19(33-13-32-18)21(36)30-11-14-2-3-16(26)15(10-14)25(27,28)29/h2-3,10,13H,4-9,11-12H2,1H3,(H,30,36)(H2,31,34,35).

What are the key properties of methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 534.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).