7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H25FN6O6 — CID 59461570

IUPAC7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2c(F)cnn12
InChIInChI=1S/C29H25FN6O6/c1-13(37)16-4-5-18-17(8-16)9-23(38)25(18)35-29(41)22-10-21(33-26-19(30)12-32-36(22)26)28(40)31-11-15-3-6-24-20(7-15)34-27(39)14(2)42-24/h3-8,10,12,14,23,25,38H,9,11H2,1-2H3,(H,31,40)(H,34,39)(H,35,41)/t14?,23-,25+/m0/s1
InChIKeyYOZWJDLJRDOTFP-SBCNVUAESA-N
MW572.55 g/mol
LogP2.11
Rot. Bonds6

About 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461570) has the molecular formula C29H25FN6O6 and a molecular weight of 572.55 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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461570
Molecular FormulaC29H25FN6O6
Molecular Weight572.55 g/mol
Exact Mass572.18
IUPAC Name7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2c(F)cnn12
InChIInChI=1S/C29H25FN6O6/c1-13(37)16-4-5-18-17(8-16)9-23(38)25(18)35-29(41)22-10-21(33-26-19(30)12-32-36(22)26)28(40)31-11-15-3-6-24-20(7-15)34-27(39)14(2)42-24/h3-8,10,12,14,23,25,38H,9,11H2,1-2H3,(H,31,40)(H,34,39)(H,35,41)/t14?,23-,25+/m0/s1
InChIKeyYOZWJDLJRDOTFP-SBCNVUAESA-N
XLogP2.11
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461570) is 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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)NCc2ccc3c(c2)NC(=O)C(C)O3)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is YOZWJDLJRDOTFP-SBCNVUAESA-N. The full InChI is InChI=1S/C29H25FN6O6/c1-13(37)16-4-5-18-17(8-16)9-23(38)25(18)35-29(41)22-10-21(33-26-19(30)12-32-36(22)26)28(40)31-11-15-3-6-24-20(7-15)34-27(39)14(2)42-24/h3-8,10,12,14,23,25,38H,9,11H2,1-2H3,(H,31,40)(H,34,39)(H,35,41)/t14?,23-,25+/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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 572.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).