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

C34H27F3N6O4 — CID 58916563

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(2-fluorophenyl)pyrazolo[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)Nc3ccccc3F)cnn12
InChIInChI=1S/C34H27F3N6O4/c1-17-20(18(2)44)8-9-22-21(17)10-12-27(22)41-34(47)30-14-29(33(46)38-15-19-7-11-24(35)26(37)13-19)40-31-23(16-39-43(30)31)32(45)42-28-6-4-3-5-25(28)36/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,38,46)(H,41,47)(H,42,45)/t27-/m0/s1
InChIKeySLKOEZKETHDLMT-MHZLTWQESA-N
MW640.62 g/mol
LogP5.26
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-(2-fluorophenyl)pyrazolo[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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 58916563) has the molecular formula C34H27F3N6O4 and a molecular weight of 640.62 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-(2-fluorophenyl)pyrazolo[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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
PubChem CID58916563
Molecular FormulaC34H27F3N6O4
Molecular Weight640.62 g/mol
Exact Mass640.20
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(2-fluorophenyl)pyrazolo[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)Nc3ccccc3F)cnn12
InChIInChI=1S/C34H27F3N6O4/c1-17-20(18(2)44)8-9-22-21(17)10-12-27(22)41-34(47)30-14-29(33(46)38-15-19-7-11-24(35)26(37)13-19)40-31-23(16-39-43(30)31)32(45)42-28-6-4-3-5-25(28)36/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,38,46)(H,41,47)(H,42,45)/t27-/m0/s1
InChIKeySLKOEZKETHDLMT-MHZLTWQESA-N
XLogP5.26
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 55.26
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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide 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-[(3,4-difluorophenyl)methyl]-3-N-(2-fluorophenyl)pyrazolo[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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916563) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(2-fluorophenyl)pyrazolo[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-(2-fluorophenyl)pyrazolo[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-(2-fluorophenyl)pyrazolo[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)Nc3ccccc3F)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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is SLKOEZKETHDLMT-MHZLTWQESA-N. The full InChI is InChI=1S/C34H27F3N6O4/c1-17-20(18(2)44)8-9-22-21(17)10-12-27(22)41-34(47)30-14-29(33(46)38-15-19-7-11-24(35)26(37)13-19)40-31-23(16-39-43(30)31)32(45)42-28-6-4-3-5-25(28)36/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,38,46)(H,41,47)(H,42,45)/t27-/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-(2-fluorophenyl)pyrazolo[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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 640.62 g/mol, XLogP of 5.26, 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-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).