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

C29H25N5O3S — CID 59460637

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3sccc3c2)nc2ccnn12
InChIInChI=1S/C29H25N5O3S/c1-16-20(17(2)35)4-5-22-21(16)6-7-23(22)33-29(37)25-14-24(32-27-9-11-31-34(25)27)28(36)30-15-18-3-8-26-19(13-18)10-12-38-26/h3-5,8-14,23H,6-7,15H2,1-2H3,(H,30,36)(H,33,37)/t23-/m0/s1
InChIKeyDLADGABTPZWCKS-QHCPKHFHSA-N
MW523.62 g/mol
LogP4.80
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-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-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460637) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-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-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460637
Molecular FormulaC29H25N5O3S
Molecular Weight523.62 g/mol
Exact Mass523.17
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3sccc3c2)nc2ccnn12
InChIInChI=1S/C29H25N5O3S/c1-16-20(17(2)35)4-5-22-21(16)6-7-23(22)33-29(37)25-14-24(32-27-9-11-31-34(25)27)28(36)30-15-18-3-8-26-19(13-18)10-12-38-26/h3-5,8-14,23H,6-7,15H2,1-2H3,(H,30,36)(H,33,37)/t23-/m0/s1
InChIKeyDLADGABTPZWCKS-QHCPKHFHSA-N
XLogP4.80
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-(1-benzothiophen-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-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460637) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-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-(1-benzothiophen-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-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3sccc3c2)nc2ccnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is DLADGABTPZWCKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-16-20(17(2)35)4-5-22-21(16)6-7-23(22)33-29(37)25-14-24(32-27-9-11-31-34(25)27)28(36)30-15-18-3-8-26-19(13-18)10-12-38-26/h3-5,8-14,23H,6-7,15H2,1-2H3,(H,30,36)(H,33,37)/t23-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1-benzothiophen-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-(1-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-benzothiophen-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).