7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H21F4N5O4 — CID 59462210

IUPAC7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)nc2c(F)cnn12
InChIInChI=1S/C27H21F4N5O4/c1-13(37)15-4-7-18-16(8-15)9-22(38)23(18)35-26(40)21-10-20(34-24-19(28)12-33-36(21)24)25(39)32-11-14-2-5-17(6-3-14)27(29,30)31/h2-8,10,12,22-23,38H,9,11H2,1H3,(H,32,39)(H,35,40)/t22-,23+/m0/s1
InChIKeyLIEZPTOWHLOSRM-XZOQPEGZSA-N
MW555.49 g/mol
LogP3.41
Rot. Bonds6

About 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462210) has the molecular formula C27H21F4N5O4 and a molecular weight of 555.49 g/mol. Its IUPAC name is 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462210
Molecular FormulaC27H21F4N5O4
Molecular Weight555.49 g/mol
Exact Mass555.15
IUPAC Name7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)nc2c(F)cnn12
InChIInChI=1S/C27H21F4N5O4/c1-13(37)15-4-7-18-16(8-15)9-22(38)23(18)35-26(40)21-10-20(34-24-19(28)12-33-36(21)24)25(39)32-11-14-2-5-17(6-3-14)27(29,30)31/h2-8,10,12,22-23,38H,9,11H2,1H3,(H,32,39)(H,35,40)/t22-,23+/m0/s1
InChIKeyLIEZPTOWHLOSRM-XZOQPEGZSA-N
XLogP3.41
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]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-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462210) is 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)nc2c(F)cnn12.
What is the InChIKey of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LIEZPTOWHLOSRM-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H21F4N5O4/c1-13(37)15-4-7-18-16(8-15)9-22(38)23(18)35-26(40)21-10-20(34-24-19(28)12-33-36(21)24)25(39)32-11-14-2-5-17(6-3-14)27(29,30)31/h2-8,10,12,22-23,38H,9,11H2,1H3,(H,32,39)(H,35,40)/t22-,23+/m0/s1.
What are the key properties of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 555.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).