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

C29H29FN6O5S — CID 67539456

IUPACN-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccccc3C)c(C(=O)N3CCC4(CC3)COc3ccc(F)cc34)cnc12
InChIInChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)20-16-32-36-25(20)31-15-21(26(36)33-23-7-5-4-6-18(23)2)28(38)35-12-10-29(11-13-35)17-41-24-9-8-19(30)14-22(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37)
InChIKeyYDPYYFHJGAEESF-UHFFFAOYSA-N
MW592.65 g/mol
LogP3.57
Rot. Bonds6

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

N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67539456) has the molecular formula C29H29FN6O5S and a molecular weight of 592.65 g/mol. Its IUPAC name is N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67539456
Molecular FormulaC29H29FN6O5S
Molecular Weight592.65 g/mol
Exact Mass592.19
IUPAC NameN-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccccc3C)c(C(=O)N3CCC4(CC3)COc3ccc(F)cc34)cnc12
InChIInChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)20-16-32-36-25(20)31-15-21(26(36)33-23-7-5-4-6-18(23)2)28(38)35-12-10-29(11-13-35)17-41-24-9-8-19(30)14-22(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37)
InChIKeyYDPYYFHJGAEESF-UHFFFAOYSA-N
XLogP3.57
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-ethylsulfonyl-7-(2-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541203
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
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
ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67540771
7-(2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541359
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620
N-ethylsulfonyl-7-[(2-methyl-3-pyridinyl)amino]-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541391
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 67541404
7-(4-fluoro-2-methylanilino)-6-(spiro[indene-1,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540926
7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
7-(2-methylanilino)-6-[4-(3-methyl-2H-1,3-oxazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540840
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 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) is N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccccc3C)c(C(=O)N3CCC4(CC3)COc3ccc(F)cc34)cnc12.
What is the InChIKey of N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YDPYYFHJGAEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)20-16-32-36-25(20)31-15-21(26(36)33-23-7-5-4-6-18(23)2)28(38)35-12-10-29(11-13-35)17-41-24-9-8-19(30)14-22(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37).
What are the key properties of N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 592.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67539456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).