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

C27H27F4N5O5 — CID 59460725

IUPACmethyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C27H27F4N5O5/c1-40-24(39)26-8-5-25(6-9-26,7-10-26)15-33-23(38)20-12-19(35-21-18(28)14-34-36(20)21)22(37)32-13-16-3-2-4-17(11-16)41-27(29,30)31/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,32,37)(H,33,38)
InChIKeyHZFFQZZIHUPFNW-UHFFFAOYSA-N
MW577.54 g/mol
LogP3.94
Rot. Bonds8

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

methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460725) has the molecular formula C27H27F4N5O5 and a molecular weight of 577.54 g/mol. Its IUPAC name is methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59460725
Molecular FormulaC27H27F4N5O5
Molecular Weight577.54 g/mol
Exact Mass577.19
IUPAC Namemethyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C27H27F4N5O5/c1-40-24(39)26-8-5-25(6-9-26,7-10-26)15-33-23(38)20-12-19(35-21-18(28)14-34-36(20)21)22(37)32-13-16-3-2-4-17(11-16)41-27(29,30)31/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,32,37)(H,33,38)
InChIKeyHZFFQZZIHUPFNW-UHFFFAOYSA-N
XLogP3.94
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460725) is methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)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-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)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)F)c4)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HZFFQZZIHUPFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O5/c1-40-24(39)26-8-5-25(6-9-26,7-10-26)15-33-23(38)20-12-19(35-21-18(28)14-34-36(20)21)22(37)32-13-16-3-2-4-17(11-16)41-27(29,30)31/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,32,37)(H,33,38).
What are the key properties of methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 577.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).