N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide

C28H23F6N5O3 — CID 118673531

IUPACN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C28H23F6N5O3/c29-27(30,31)26(42,28(32,33)34)8-7-15-5-6-21-20(13-35-39(21)14-15)23(40)36-17-11-25(12-17)9-16(10-25)22-18-3-1-2-4-19(18)24(41)38-37-22/h1-8,13-14,16-17,42H,9-12H2,(H,36,40)(H,38,41)/b8-7+
InChIKeyYVHYIKWMOPSVRE-BQYQJAHWSA-N
MW591.51 g/mol
LogP4.90
Rot. Bonds5

About N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 118673531) has the molecular formula C28H23F6N5O3 and a molecular weight of 591.51 g/mol. Its IUPAC name is N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID118673531
Molecular FormulaC28H23F6N5O3
Molecular Weight591.51 g/mol
Exact Mass591.17
IUPAC NameN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C28H23F6N5O3/c29-27(30,31)26(42,28(32,33)34)8-7-15-5-6-21-20(13-35-39(21)14-15)23(40)36-17-11-25(12-17)9-16(10-25)22-18-3-1-2-4-19(18)24(41)38-37-22/h1-8,13-14,16-17,42H,9-12H2,(H,36,40)(H,38,41)/b8-7+
InChIKeyYVHYIKWMOPSVRE-BQYQJAHWSA-N
XLogP4.90
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 118673531) is N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide is O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is YVHYIKWMOPSVRE-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H23F6N5O3/c29-27(30,31)26(42,28(32,33)34)8-7-15-5-6-21-20(13-35-39(21)14-15)23(40)36-17-11-25(12-17)9-16(10-25)22-18-3-1-2-4-19(18)24(41)38-37-22/h1-8,13-14,16-17,42H,9-12H2,(H,36,40)(H,38,41)/b8-7+.
What are the key properties of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 591.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 118673531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).