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

C54H50N10O8S — CID 90966166

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

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate (PubChem CID 90966166) has the molecular formula C54H50N10O8S and a molecular weight of 999.12 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate
• PubChem CID: 90966166
• Molecular Formula: C54H50N10O8S
• Molecular Weight: 999.12 g/mol
• Exact Mass: 998.35
• IUPAC Name: 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate
• SMILES: CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccsc2)nc2ccnn12.COC(=O)c1cccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)c1
• InChI: InChI=1S/C29H27N5O5.C25H23N5O3S/c1-16-20(17(2)35)7-8-22-21(16)9-10-23(22)33-28(37)25-14-24(32-26-11-12-31-34(25)26)27(36)30-15-18-5-4-6-19(13-18)29(38)39-3;1-14-17(15(2)31)3-4-19-18(14)5-6-20(19)29-25(33)22-11-21(28-23-7-9-27-30(22)23)24(32)26-12-16-8-10-34-13-16/h4-8,11-14,23H,9-10,15H2,1-3H3,(H,30,36)(H,33,37);3-4,7-11,13,20H,5-6,12H2,1-2H3,(H,26,32)(H,29,33)/t23-;20-/m00/s1
• InChIKey: SNCTWQKCFSMWSP-LZZBODFTSA-N
• XLogP: 7.02
• TPSA: 237.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.12
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?

The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate (CID 90966166) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate.

What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?

The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccsc2)nc2ccnn12.COC(=O)c1cccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)c1.

What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?

The InChIKey is SNCTWQKCFSMWSP-LZZBODFTSA-N. The full InChI is InChI=1S/C29H27N5O5.C25H23N5O3S/c1-16-20(17(2)35)7-8-22-21(16)9-10-23(22)33-28(37)25-14-24(32-26-11-12-31-34(25)26)27(36)30-15-18-5-4-6-19(13-18)29(38)39-3;1-14-17(15(2)31)3-4-19-18(14)5-6-20(19)29-25(33)22-11-21(28-23-7-9-27-30(22)23)24(32)26-12-16-8-10-34-13-16/h4-8,11-14,23H,9-10,15H2,1-3H3,(H,30,36)(H,33,37);3-4,7-11,13,20H,5-6,12H2,1-2H3,(H,26,32)(H,29,33)/t23-;20-/m00/s1.

What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate has a molecular weight of 999.12 g/mol, XLogP of 7.02, 13 rotatable bonds, 4 hydrogen bond donors, and 15 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-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methyl 3-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 90966166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).