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

C34H28F2N6O4 — CID 58916547

IUPAC7-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
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C34H28F2N6O4/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/h3-10,12,14-15,17,28H,11,13,16H2,1-2H3,(H,37,45)(H,39,44)(H,41,46)/t28-/m0/s1
InChIKeyOIIHXBQMKBVJJS-NDEPHWFRSA-N
MW622.63 g/mol
LogP5.12
Rot. Bonds8

About 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-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 58916547) has the molecular formula C34H28F2N6O4 and a molecular weight of 622.63 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-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

Compound Name7-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 CID58916547
Molecular FormulaC34H28F2N6O4
Molecular Weight622.63 g/mol
Exact Mass622.21
IUPAC Name7-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
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C34H28F2N6O4/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/h3-10,12,14-15,17,28H,11,13,16H2,1-2H3,(H,37,45)(H,39,44)(H,41,46)/t28-/m0/s1
InChIKeyOIIHXBQMKBVJJS-NDEPHWFRSA-N
XLogP5.12
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 55.12
H-Bond Donors ≤ 53
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-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide 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-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-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916547) is 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-[(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-[(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.
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-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is OIIHXBQMKBVJJS-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H28F2N6O4/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/h3-10,12,14-15,17,28H,11,13,16H2,1-2H3,(H,37,45)(H,39,44)(H,41,46)/t28-/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-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-[(3,4-difluorophenyl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 622.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 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-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).