4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one

C24H23ClF3N5O2 — CID 168994453

IUPAC4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1C2CCC1CN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C24H23ClF3N5O2/c25-19-10-14(24(26,27)28)11-29-22(19)32-12-15-8-9-16(13-32)33(15)21(34)7-3-6-20-17-4-1-2-5-18(17)23(35)31-30-20/h1-2,4-5,10-11,15-16H,3,6-9,12-13H2,(H,31,35)
InChIKeyOQDPCAFKUPVWJF-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.19
Rot. Bonds5

About 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one

4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one (PubChem CID 168994453) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one
PubChem CID168994453
Molecular FormulaC24H23ClF3N5O2
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC Name4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1C2CCC1CN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C24H23ClF3N5O2/c25-19-10-14(24(26,27)28)11-29-22(19)32-12-15-8-9-16(13-32)33(15)21(34)7-3-6-20-17-4-1-2-5-18(17)23(35)31-30-20/h1-2,4-5,10-11,15-16H,3,6-9,12-13H2,(H,31,35)
InChIKeyOQDPCAFKUPVWJF-UHFFFAOYSA-N
XLogP4.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
CID 168994537
4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994564
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
CID 30450826
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
CID 168994485
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
CID 168994441
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one (CID 168994453) is 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one is O=C(CCCc1n[nH]c(=O)c2ccccc12)N1C2CCC1CN(c1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one?
The InChIKey is OQDPCAFKUPVWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c25-19-10-14(24(26,27)28)11-29-22(19)32-12-15-8-9-16(13-32)33(15)21(34)7-3-6-20-17-4-1-2-5-18(17)23(35)31-30-20/h1-2,4-5,10-11,15-16H,3,6-9,12-13H2,(H,31,35).
What are the key properties of 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one?
4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one has a molecular weight of 505.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168994453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).