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

C29H29FN6O5S — CID 67540462

IUPACN-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3cccc(C)c3F)c(C(=O)N3CCC4(CC3)COc3ccccc34)cnc12
InChIInChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)19-16-32-36-25(19)31-15-20(26(36)33-22-9-6-7-18(2)24(22)30)28(38)35-13-11-29(12-14-35)17-41-23-10-5-4-8-21(23)29/h4-10,15-16,33H,3,11-14,17H2,1-2H3,(H,34,37)
InChIKeyMHFJZHHJIRTALR-UHFFFAOYSA-N
MW592.65 g/mol
LogP3.57
Rot. Bonds6

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

N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67540462) has the molecular formula C29H29FN6O5S and a molecular weight of 592.65 g/mol. Its IUPAC name is N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67540462
Molecular FormulaC29H29FN6O5S
Molecular Weight592.65 g/mol
Exact Mass592.19
IUPAC NameN-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3cccc(C)c3F)c(C(=O)N3CCC4(CC3)COc3ccccc34)cnc12
InChIInChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)19-16-32-36-25(19)31-15-20(26(36)33-22-9-6-7-18(2)24(22)30)28(38)35-13-11-29(12-14-35)17-41-23-10-5-4-8-21(23)29/h4-10,15-16,33H,3,11-14,17H2,1-2H3,(H,34,37)
InChIKeyMHFJZHHJIRTALR-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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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67540462) is N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cnn2c(Nc3cccc(C)c3F)c(C(=O)N3CCC4(CC3)COc3ccccc34)cnc12.
What is the InChIKey of N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MHFJZHHJIRTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)19-16-32-36-25(19)31-15-20(26(36)33-22-9-6-7-18(2)24(22)30)28(38)35-13-11-29(12-14-35)17-41-23-10-5-4-8-21(23)29/h4-10,15-16,33H,3,11-14,17H2,1-2H3,(H,34,37).
What are the key properties of N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-ethylsulfonyl-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)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-7-(2-fluoro-3-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67540462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).