2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide

C25H22F3N5O4 — CID 138585300

IUPAC2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide
SMILESCC(C)(Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O)C(N)=O
InChIInChI=1S/C25H22F3N5O4/c1-24(2,23(29)36)14-32-13-5-8-19(22(32)35)30-20-17-6-3-4-7-18(17)21(34)33(31-20)15-9-11-16(12-10-15)37-25(26,27)28/h3-13H,14H2,1-2H3,(H2,29,36)(H,30,31)
InChIKeyKZCBGCAHJKUXMZ-UHFFFAOYSA-N
MW513.48 g/mol
LogP3.70
Rot. Bonds7

About 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide

2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide (PubChem CID 138585300) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide
PubChem CID138585300
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Name2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide
SMILESCC(C)(Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O)C(N)=O
InChIInChI=1S/C25H22F3N5O4/c1-24(2,23(29)36)14-32-13-5-8-19(22(32)35)30-20-17-6-3-4-7-18(17)21(34)33(31-20)15-9-11-16(12-10-15)37-25(26,27)28/h3-13H,14H2,1-2H3,(H2,29,36)(H,30,31)
InChIKeyKZCBGCAHJKUXMZ-UHFFFAOYSA-N
XLogP3.70
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide?
The IUPAC name of 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide (CID 138585300) is 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide is CC(C)(Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O)C(N)=O.
What is the InChIKey of 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide?
The InChIKey is KZCBGCAHJKUXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-24(2,23(29)36)14-32-13-5-8-19(22(32)35)30-20-17-6-3-4-7-18(17)21(34)33(31-20)15-9-11-16(12-10-15)37-25(26,27)28/h3-13H,14H2,1-2H3,(H2,29,36)(H,30,31).
What are the key properties of 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide?
2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide has a molecular weight of 513.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]propanamide is sourced from PubChem (CID 138585300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).