7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C31H25F2N5O3S — CID 71173225

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(-c3cccs3)cnn12
InChIInChI=1S/C31H25F2N5O3S/c1-16-19(17(2)39)6-7-21-20(16)8-10-25(21)37-31(41)27-13-26(30(40)34-14-18-5-9-23(32)24(33)12-18)36-29-22(15-35-38(27)29)28-4-3-11-42-28/h3-7,9,11-13,15,25H,8,10,14H2,1-2H3,(H,34,40)(H,37,41)/t25-/m0/s1
InChIKeyVQVYLNBNEUOVLT-VWLOTQADSA-N
MW585.64 g/mol
LogP5.59
Rot. Bonds7

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[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-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 71173225) has the molecular formula C31H25F2N5O3S and a molecular weight of 585.64 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID71173225
Molecular FormulaC31H25F2N5O3S
Molecular Weight585.64 g/mol
Exact Mass585.16
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(-c3cccs3)cnn12
InChIInChI=1S/C31H25F2N5O3S/c1-16-19(17(2)39)6-7-21-20(16)8-10-25(21)37-31(41)27-13-26(30(40)34-14-18-5-9-23(32)24(33)12-18)36-29-22(15-35-38(27)29)28-4-3-11-42-28/h3-7,9,11-13,15,25H,8,10,14H2,1-2H3,(H,34,40)(H,37,41)/t25-/m0/s1
InChIKeyVQVYLNBNEUOVLT-VWLOTQADSA-N
XLogP5.59
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.59
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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 71173225) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(-c3cccs3)cnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is VQVYLNBNEUOVLT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H25F2N5O3S/c1-16-19(17(2)39)6-7-21-20(16)8-10-25(21)37-31(41)27-13-26(30(40)34-14-18-5-9-23(32)24(33)12-18)36-29-22(15-35-38(27)29)28-4-3-11-42-28/h3-7,9,11-13,15,25H,8,10,14H2,1-2H3,(H,34,40)(H,37,41)/t25-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[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-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 585.64 g/mol, XLogP of 5.59, 7 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-[(3,4-difluorophenyl)methyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 71173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).