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

C28H24F3N5O4 — CID 59462049

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)nc2ccnn12
InChIInChI=1S/C28H24F3N5O4/c1-14-17(15(2)37)4-5-19-18(14)6-8-21(19)35-27(39)23-12-22(34-25-9-10-33-36(23)25)26(38)32-13-16-3-7-20(29)24(11-16)40-28(30)31/h3-5,7,9-12,21,28H,6,8,13H2,1-2H3,(H,32,38)(H,35,39)/t21-/m0/s1
InChIKeyCWRFPHDBTRODEZ-NRFANRHFSA-N
MW551.53 g/mol
LogP4.33
Rot. Bonds8

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

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462049) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]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-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462049
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)nc2ccnn12
InChIInChI=1S/C28H24F3N5O4/c1-14-17(15(2)37)4-5-19-18(14)6-8-21(19)35-27(39)23-12-22(34-25-9-10-33-36(23)25)26(38)32-13-16-3-7-20(29)24(11-16)40-28(30)31/h3-5,7,9-12,21,28H,6,8,13H2,1-2H3,(H,32,38)(H,35,39)/t21-/m0/s1
InChIKeyCWRFPHDBTRODEZ-NRFANRHFSA-N
XLogP4.33
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(difluoromethoxy)-4-fluorophenyl]methyl]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-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462049) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]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-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]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-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)nc2ccnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is CWRFPHDBTRODEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-14-17(15(2)37)4-5-19-18(14)6-8-21(19)35-27(39)23-12-22(34-25-9-10-33-36(23)25)26(38)32-13-16-3-7-20(29)24(11-16)40-28(30)31/h3-5,7,9-12,21,28H,6,8,13H2,1-2H3,(H,32,38)(H,35,39)/t21-/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-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 551.53 g/mol, XLogP of 4.33, 8 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-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).