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

C27H23N7O3S — CID 59461343

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ccnn12
InChIInChI=1S/C27H23N7O3S/c1-14-17(15(2)35)4-5-19-18(14)6-8-20(19)31-27(37)24-12-23(30-25-9-10-29-34(24)25)26(36)28-13-16-3-7-21-22(11-16)33-38-32-21/h3-5,7,9-12,20H,6,8,13H2,1-2H3,(H,28,36)(H,31,37)/t20-/m0/s1
InChIKeyODXGVNNCDDLOSP-FQEVSTJZSA-N
MW525.59 g/mol
LogP3.59
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-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-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461343) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461343
Molecular FormulaC27H23N7O3S
Molecular Weight525.59 g/mol
Exact Mass525.16
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ccnn12
InChIInChI=1S/C27H23N7O3S/c1-14-17(15(2)35)4-5-19-18(14)6-8-20(19)31-27(37)24-12-23(30-25-9-10-29-34(24)25)26(36)28-13-16-3-7-21-22(11-16)33-38-32-21/h3-5,7,9-12,20H,6,8,13H2,1-2H3,(H,28,36)(H,31,37)/t20-/m0/s1
InChIKeyODXGVNNCDDLOSP-FQEVSTJZSA-N
XLogP3.59
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461343) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ccnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ODXGVNNCDDLOSP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-14-17(15(2)35)4-5-19-18(14)6-8-20(19)31-27(37)24-12-23(30-25-9-10-29-34(24)25)26(36)28-13-16-3-7-21-22(11-16)33-38-32-21/h3-5,7,9-12,20H,6,8,13H2,1-2H3,(H,28,36)(H,31,37)/t20-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-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-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 525.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2,1,3-benzothiadiazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).