7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate

C52H49N11O10S3 — CID 90716970

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)s2)nc2ccnn12.COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
InChIInChI=1S/C27H25N5O5S.C25H24N6O5S2/c1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3;1-13-16(14(2)32)4-5-18-17(13)6-7-19(18)30-25(34)21-11-20(29-22-9-10-28-31(21)22)24(33)27-12-15-3-8-23(37-15)38(26,35)36/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35);3-5,8-11,19H,6-7,12H2,1-2H3,(H,27,33)(H,30,34)(H2,26,35,36)/t20-;19-/m00/s1
InChIKeyMDGROBVWDOVKPP-VPRRGWHLSA-N
MW1084.23 g/mol
LogP5.73
Rot. Bonds14

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 90716970) has the molecular formula C52H49N11O10S3 and a molecular weight of 1084.23 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
PubChem CID90716970
Molecular FormulaC52H49N11O10S3
Molecular Weight1084.23 g/mol
Exact Mass1083.28
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)s2)nc2ccnn12.COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
InChIInChI=1S/C27H25N5O5S.C25H24N6O5S2/c1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3;1-13-16(14(2)32)4-5-18-17(13)6-7-19(18)30-25(34)21-11-20(29-22-9-10-28-31(21)22)24(33)27-12-15-3-8-23(37-15)38(26,35)36/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35);3-5,8-11,19H,6-7,12H2,1-2H3,(H,27,33)(H,30,34)(H2,26,35,36)/t20-;19-/m00/s1
InChIKeyMDGROBVWDOVKPP-VPRRGWHLSA-N
XLogP5.73
TPSA297.38 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.23
LogP ≤ 55.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461591
tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461845
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59462248
tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 159112248
tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59460830
(1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461014
tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461269
methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 59461351
tert-butyl (1S)-4-methyl-1-[[5-[[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461558
tert-butyl (1S)-4-methyl-1-[[5-[[3-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461565
tert-butyl (1S)-4-methyl-1-[[5-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461684
(1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461957

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate (CID 90716970) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)s2)nc2ccnn12.COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is MDGROBVWDOVKPP-VPRRGWHLSA-N. The full InChI is InChI=1S/C27H25N5O5S.C25H24N6O5S2/c1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3;1-13-16(14(2)32)4-5-18-17(13)6-7-19(18)30-25(34)21-11-20(29-22-9-10-28-31(21)22)24(33)27-12-15-3-8-23(37-15)38(26,35)36/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35);3-5,8-11,19H,6-7,12H2,1-2H3,(H,27,33)(H,30,34)(H2,26,35,36)/t20-;19-/m00/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 1084.23 g/mol, XLogP of 5.73, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 90716970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).