ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H28FN5O4 — CID 67540771

IUPACethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12
InChIInChI=1S/C29H28FN5O4/c1-3-38-28(37)22-16-32-35-25(22)31-15-21(26(35)33-20-7-4-18(2)5-8-20)27(36)34-12-10-29(11-13-34)17-39-24-14-19(30)6-9-23(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3
InChIKeyKFBCSEFPZZZPIJ-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.66
Rot. Bonds5

About ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67540771) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67540771
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Nameethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12
InChIInChI=1S/C29H28FN5O4/c1-3-38-28(37)22-16-32-35-25(22)31-15-21(26(35)33-20-7-4-18(2)5-8-20)27(36)34-12-10-29(11-13-34)17-39-24-14-19(30)6-9-23(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3
InChIKeyKFBCSEFPZZZPIJ-UHFFFAOYSA-N
XLogP4.66
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541055
7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540823
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67539456
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 67541404
ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541174
N-ethylsulfonyl-7-(2-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541203
3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540360
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
7-(4-fluoro-2-methylanilino)-6-(spiro[indene-1,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540926
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67540771) is ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12.
What is the InChIKey of ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KFBCSEFPZZZPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-3-38-28(37)22-16-32-35-25(22)31-15-21(26(35)33-20-7-4-18(2)5-8-20)27(36)34-12-10-29(11-13-34)17-39-24-14-19(30)6-9-23(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3.
What are the key properties of ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67540771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).