methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C20H23FN4O5 — CID 59460922

IUPACmethyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC23CCC(C(=O)OC)(CC2)CC3)n2ncc(F)c2n1
InChIInChI=1S/C20H23FN4O5/c1-29-17(27)13-9-14(25-15(24-13)12(21)10-23-25)16(26)22-11-19-3-6-20(7-4-19,8-5-19)18(28)30-2/h9-10H,3-8,11H2,1-2H3,(H,22,26)
InChIKeyDNONGXBSGMKFRX-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 59460922) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID59460922
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Namemethyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC23CCC(C(=O)OC)(CC2)CC3)n2ncc(F)c2n1
InChIInChI=1S/C20H23FN4O5/c1-29-17(27)13-9-14(25-15(24-13)12(21)10-23-25)16(26)22-11-19-3-6-20(7-4-19,8-5-19)18(28)30-2/h9-10H,3-8,11H2,1-2H3,(H,22,26)
InChIKeyDNONGXBSGMKFRX-UHFFFAOYSA-N
XLogP1.90
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 59460922) is methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C(=O)NCC23CCC(C(=O)OC)(CC2)CC3)n2ncc(F)c2n1.
What is the InChIKey of methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is DNONGXBSGMKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-29-17(27)13-9-14(25-15(24-13)12(21)10-23-25)16(26)22-11-19-3-6-20(7-4-19,8-5-19)18(28)30-2/h9-10H,3-8,11H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 59460922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).