5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C32H31ClF2N6O6S — CID 12001713

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)C23CCC(CNC(=O)c4cc(C(=O)NCc5ccc(F)c(Cl)c5)nc5c(F)cnn45)(CC2)CC3)cc1
InChIInChI=1S/C32H31ClF2N6O6S/c1-47-20-3-5-21(6-4-20)48(45,46)40-30(44)32-11-8-31(9-12-32,10-13-32)18-37-29(43)26-15-25(39-27-24(35)17-38-41(26)27)28(42)36-16-19-2-7-23(34)22(33)14-19/h2-7,14-15,17H,8-13,16,18H2,1H3,(H,36,42)(H,37,43)(H,40,44)
InChIKeyIGCXOIJYUILFPX-UHFFFAOYSA-N
MW701.15 g/mol
LogP4.18
Rot. Bonds10

About 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 12001713) has the molecular formula C32H31ClF2N6O6S and a molecular weight of 701.15 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID12001713
Molecular FormulaC32H31ClF2N6O6S
Molecular Weight701.15 g/mol
Exact Mass700.17
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)C23CCC(CNC(=O)c4cc(C(=O)NCc5ccc(F)c(Cl)c5)nc5c(F)cnn45)(CC2)CC3)cc1
InChIInChI=1S/C32H31ClF2N6O6S/c1-47-20-3-5-21(6-4-20)48(45,46)40-30(44)32-11-8-31(9-12-32,10-13-32)18-37-29(43)26-15-25(39-27-24(35)17-38-41(26)27)28(42)36-16-19-2-7-23(34)22(33)14-19/h2-7,14-15,17H,8-13,16,18H2,1H3,(H,36,42)(H,37,43)(H,40,44)
InChIKeyIGCXOIJYUILFPX-UHFFFAOYSA-N
XLogP4.18
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.15
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 12001713) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is COc1ccc(S(=O)(=O)NC(=O)C23CCC(CNC(=O)c4cc(C(=O)NCc5ccc(F)c(Cl)c5)nc5c(F)cnn45)(CC2)CC3)cc1.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is IGCXOIJYUILFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N6O6S/c1-47-20-3-5-21(6-4-20)48(45,46)40-30(44)32-11-8-31(9-12-32,10-13-32)18-37-29(43)26-15-25(39-27-24(35)17-38-41(26)27)28(42)36-16-19-2-7-23(34)22(33)14-19/h2-7,14-15,17H,8-13,16,18H2,1H3,(H,36,42)(H,37,43)(H,40,44).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 701.15 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-[(4-methoxyphenyl)sulfonylcarbamoyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 12001713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).