N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide

C43H30F6N6O8S2 — CID 90013098

IUPACN-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cnc2nccn2c1.O=C(NCc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)c1cc2ccncc2o1
InChIInChI=1S/C23H16F4N2O5S.C20H14F2N4O3S/c24-18-10-17(5-6-19(18)33-13-23(25,26)27)35(31,32)16-3-1-14(2-4-16)11-29-22(30)20-9-15-7-8-28-12-21(15)34-20;21-17-6-5-16(9-18(17)22)30(28,29)15-3-1-13(2-4-15)10-24-19(27)14-11-25-20-23-7-8-26(20)12-14/h1-10,12H,11,13H2,(H,29,30);1-9,11-12H,10H2,(H,24,27)
InChIKeyWBBALUIGAAVDCL-UHFFFAOYSA-N
MW936.87 g/mol
LogP7.44
Rot. Bonds12

About N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide

N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide (PubChem CID 90013098) has the molecular formula C43H30F6N6O8S2 and a molecular weight of 936.87 g/mol. Its IUPAC name is N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
PubChem CID90013098
Molecular FormulaC43H30F6N6O8S2
Molecular Weight936.87 g/mol
Exact Mass936.15
IUPAC NameN-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cnc2nccn2c1.O=C(NCc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)c1cc2ccncc2o1
InChIInChI=1S/C23H16F4N2O5S.C20H14F2N4O3S/c24-18-10-17(5-6-19(18)33-13-23(25,26)27)35(31,32)16-3-1-14(2-4-16)11-29-22(30)20-9-15-7-8-28-12-21(15)34-20;21-17-6-5-16(9-18(17)22)30(28,29)15-3-1-13(2-4-15)10-24-19(27)14-11-25-20-23-7-8-26(20)12-14/h1-10,12H,11,13H2,(H,29,30);1-9,11-12H,10H2,(H,24,27)
InChIKeyWBBALUIGAAVDCL-UHFFFAOYSA-N
XLogP7.44
TPSA191.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.87
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide (CID 90013098) is N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cnc2nccn2c1.O=C(NCc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)c1cc2ccncc2o1.
What is the InChIKey of N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is WBBALUIGAAVDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O5S.C20H14F2N4O3S/c24-18-10-17(5-6-19(18)33-13-23(25,26)27)35(31,32)16-3-1-14(2-4-16)11-29-22(30)20-9-15-7-8-28-12-21(15)34-20;21-17-6-5-16(9-18(17)22)30(28,29)15-3-1-13(2-4-15)10-24-19(27)14-11-25-20-23-7-8-26(20)12-14/h1-10,12H,11,13H2,(H,29,30);1-9,11-12H,10H2,(H,24,27).
What are the key properties of N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?
N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 936.87 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 90013098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).