7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

C62H53F2N11O9 — CID 90912344

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 90912344) has the molecular formula C62H53F2N11O9 and a molecular weight of 1134.17 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

• Compound Name: 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
• PubChem CID: 90912344
• Molecular Formula: C62H53F2N11O9
• Molecular Weight: 1134.17 g/mol
• Exact Mass: 1133.40
• IUPAC Name: 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
• SMILES: CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)nc2ccnn12
• InChI: InChI=1S/C34H28F2N6O4.C28H25N5O5/c1-18-22(19(2)43)9-10-24-23(18)11-13-28(24)41-34(46)30-15-29(33(45)37-16-20-8-12-26(35)27(36)14-20)40-31-25(17-38-42(30)31)32(44)39-21-6-4-3-5-7-21;1-15-18(16(2)34)4-5-20-19(15)6-7-21(20)32-28(36)23-12-22(31-26-9-10-30-33(23)26)27(35)29-13-17-3-8-24-25(11-17)38-14-37-24/h3-10,12,14-15,17,28H,11,13,16H2,1-2H3,(H,37,45)(H,39,44)(H,41,46);3-5,8-12,21H,6-7,13-14H2,1-2H3,(H,29,35)(H,32,36)/t28-;21-/m00/s1
• InChIKey: JCOFANSDLQBLBY-HNXXTYDESA-N
• XLogP: 8.43
• TPSA: 258.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.17
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	5
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-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 90912344) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)nc2ccnn12.

What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

The InChIKey is JCOFANSDLQBLBY-HNXXTYDESA-N. The full InChI is InChI=1S/C34H28F2N6O4.C28H25N5O5/c1-18-22(19(2)43)9-10-24-23(18)11-13-28(24)41-34(46)30-15-29(33(45)37-16-20-8-12-26(35)27(36)14-20)40-31-25(17-38-42(30)31)32(44)39-21-6-4-3-5-7-21;1-15-18(16(2)34)4-5-20-19(15)6-7-21(20)32-28(36)23-12-22(31-26-9-10-30-33(23)26)27(35)29-13-17-3-8-24-25(11-17)38-14-37-24/h3-10,12,14-15,17,28H,11,13,16H2,1-2H3,(H,37,45)(H,39,44)(H,41,46);3-5,8-12,21H,6-7,13-14H2,1-2H3,(H,29,35)(H,32,36)/t28-;21-/m00/s1.

What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 1134.17 g/mol, XLogP of 8.43, 14 rotatable bonds, 5 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-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 90912344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).