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

C27H26F5N5O5 — CID 59460831

IUPACmethyl 4-[[[3-fluoro-5-[[4-fluoro-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)NCc4ccc(F)c(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C27H26F5N5O5/c1-41-24(40)26-7-4-25(5-8-26,6-9-26)14-34-23(39)19-11-18(36-21-17(29)13-35-37(19)21)22(38)33-12-15-2-3-16(28)20(10-15)42-27(30,31)32/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,33,38)(H,34,39)
InChIKeyJHSDXMBBBWATDH-UHFFFAOYSA-N
MW595.53 g/mol
LogP4.08
Rot. Bonds8

About methyl 4-[[[3-fluoro-5-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460831) has the molecular formula C27H26F5N5O5 and a molecular weight of 595.53 g/mol. Its IUPAC name is methyl 4-[[[3-fluoro-5-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59460831
Molecular FormulaC27H26F5N5O5
Molecular Weight595.53 g/mol
Exact Mass595.19
IUPAC Namemethyl 4-[[[3-fluoro-5-[[4-fluoro-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)NCc4ccc(F)c(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C27H26F5N5O5/c1-41-24(40)26-7-4-25(5-8-26,6-9-26)14-34-23(39)19-11-18(36-21-17(29)13-35-37(19)21)22(38)33-12-15-2-3-16(28)20(10-15)42-27(30,31)32/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,33,38)(H,34,39)
InChIKeyJHSDXMBBBWATDH-UHFFFAOYSA-N
XLogP4.08
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[3-fluoro-5-[[4-fluoro-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-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460831) is methyl 4-[[[3-fluoro-5-[[4-fluoro-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-[[4-fluoro-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-[[4-fluoro-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)NCc4ccc(F)c(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of methyl 4-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is JHSDXMBBBWATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O5/c1-41-24(40)26-7-4-25(5-8-26,6-9-26)14-34-23(39)19-11-18(36-21-17(29)13-35-37(19)21)22(38)33-12-15-2-3-16(28)20(10-15)42-27(30,31)32/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,33,38)(H,34,39).
What are the key properties of methyl 4-[[[3-fluoro-5-[[4-fluoro-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-[[4-fluoro-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 595.53 g/mol, XLogP of 4.08, 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-[[4-fluoro-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 59460831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).