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

C27H20F5N5O4 — CID 59461135

IUPAC7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(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(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C27H20F5N5O4/c1-12(38)14-3-4-16-15(7-14)8-22(39)23(16)36-26(41)21-9-20(35-24-19(29)11-34-37(21)24)25(40)33-10-13-2-5-18(28)17(6-13)27(30,31)32/h2-7,9,11,22-23,39H,8,10H2,1H3,(H,33,40)(H,36,41)/t22-,23+/m0/s1
InChIKeyLOQSEAGJJBKBHH-XZOQPEGZSA-N
MW573.48 g/mol
LogP3.55
Rot. Bonds6

About 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461135) has the molecular formula C27H20F5N5O4 and a molecular weight of 573.48 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-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461135
Molecular FormulaC27H20F5N5O4
Molecular Weight573.48 g/mol
Exact Mass573.14
IUPAC Name7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(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(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C27H20F5N5O4/c1-12(38)14-3-4-16-15(7-14)8-22(39)23(16)36-26(41)21-9-20(35-24-19(29)11-34-37(21)24)25(40)33-10-13-2-5-18(28)17(6-13)27(30,31)32/h2-7,9,11,22-23,39H,8,10H2,1H3,(H,33,40)(H,36,41)/t22-,23+/m0/s1
InChIKeyLOQSEAGJJBKBHH-XZOQPEGZSA-N
XLogP3.55
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.55
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-fluoro-3-(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-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461135) is 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(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-fluoro-3-(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-fluoro-3-(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(F)c(C(F)(F)F)c2)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-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LOQSEAGJJBKBHH-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H20F5N5O4/c1-12(38)14-3-4-16-15(7-14)8-22(39)23(16)36-26(41)21-9-20(35-24-19(29)11-34-37(21)24)25(40)33-10-13-2-5-18(28)17(6-13)27(30,31)32/h2-7,9,11,22-23,39H,8,10H2,1H3,(H,33,40)(H,36,41)/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-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 573.48 g/mol, XLogP of 3.55, 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-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).