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

C27H23F2N5O4 — CID 59460744

IUPAC7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)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)c2)nc2c(F)cnn12
InChIInChI=1S/C27H23F2N5O4/c1-13-7-15(3-6-19(13)28)11-30-26(37)21-10-22(34-25(32-21)20(29)12-31-34)27(38)33-24-18-5-4-16(14(2)35)8-17(18)9-23(24)36/h3-8,10,12,23-24,36H,9,11H2,1-2H3,(H,30,37)(H,33,38)/t23-,24-/m1/s1
InChIKeyDWEQLRKVWVKPHQ-DNQXCXABSA-N
MW519.51 g/mol
LogP2.84
Rot. Bonds6

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

7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460744) has the molecular formula C27H23F2N5O4 and a molecular weight of 519.51 g/mol. Its IUPAC name is 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460744
Molecular FormulaC27H23F2N5O4
Molecular Weight519.51 g/mol
Exact Mass519.17
IUPAC Name7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)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)c2)nc2c(F)cnn12
InChIInChI=1S/C27H23F2N5O4/c1-13-7-15(3-6-19(13)28)11-30-26(37)21-10-22(34-25(32-21)20(29)12-31-34)27(38)33-24-18-5-4-16(14(2)35)8-17(18)9-23(24)36/h3-8,10,12,23-24,36H,9,11H2,1-2H3,(H,30,37)(H,33,38)/t23-,24-/m1/s1
InChIKeyDWEQLRKVWVKPHQ-DNQXCXABSA-N
XLogP2.84
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)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,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460744) is 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)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)c2)nc2c(F)cnn12.
What is the InChIKey of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is DWEQLRKVWVKPHQ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H23F2N5O4/c1-13-7-15(3-6-19(13)28)11-30-26(37)21-10-22(34-25(32-21)20(29)12-31-34)27(38)33-24-18-5-4-16(14(2)35)8-17(18)9-23(24)36/h3-8,10,12,23-24,36H,9,11H2,1-2H3,(H,30,37)(H,33,38)/t23-,24-/m1/s1.
What are the key properties of 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 519.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).