4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide

C24H25F3N4O4 — CID 118673747

IUPAC4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide
SMILESCCOC1=C(C(=O)NC2CC3(C2)CC(c2n[nH]c(=O)c4ccccc24)C3)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C24H25F3N4O4/c1-2-35-19-17(11-31(22(19)34)12-24(25,26)27)20(32)28-14-9-23(10-14)7-13(8-23)18-15-5-3-4-6-16(15)21(33)30-29-18/h3-6,13-14H,2,7-12H2,1H3,(H,28,32)(H,30,33)
InChIKeyRQLVPZGTNNYBDL-UHFFFAOYSA-N
MW490.48 g/mol
LogP2.76
Rot. Bonds6

About 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide

4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide (PubChem CID 118673747) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide
PubChem CID118673747
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide
SMILESCCOC1=C(C(=O)NC2CC3(C2)CC(c2n[nH]c(=O)c4ccccc24)C3)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C24H25F3N4O4/c1-2-35-19-17(11-31(22(19)34)12-24(25,26)27)20(32)28-14-9-23(10-14)7-13(8-23)18-15-5-3-4-6-16(15)21(33)30-29-18/h3-6,13-14H,2,7-12H2,1H3,(H,28,32)(H,30,33)
InChIKeyRQLVPZGTNNYBDL-UHFFFAOYSA-N
XLogP2.76
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118673621
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 118673634
1-methyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]indazole-6-carboxamide
CID 118673697
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 118673656
6-(2-hydroxypropan-2-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 118673553
1-(2-hydroxy-2-methylpropyl)-7-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 118673719
1-methyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]indole-6-carboxamide
CID 118673755
4-ethoxy-N-[(1R)-6-methyl-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide
CID 90336594
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 134286405
4-(2-hydroxyspiro[3.3]heptan-6-yl)-2H-phthalazin-1-one
CID 118661389
6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118673588
3-(1H-imidazol-5-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]benzamide
CID 118673690

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide (CID 118673747) is 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide is CCOC1=C(C(=O)NC2CC3(C2)CC(c2n[nH]c(=O)c4ccccc24)C3)CN(CC(F)(F)F)C1=O.
What is the InChIKey of 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide?
The InChIKey is RQLVPZGTNNYBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-2-35-19-17(11-31(22(19)34)12-24(25,26)27)20(32)28-14-9-23(10-14)7-13(8-23)18-15-5-3-4-6-16(15)21(33)30-29-18/h3-6,13-14H,2,7-12H2,1H3,(H,28,32)(H,30,33).
What are the key properties of 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide?
4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 118673747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).