8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one

C23H20ClF3N6O — CID 118395050

IUPAC8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2)cn1
InChIInChI=1S/C23H20ClF3N6O/c1-32-13-16(10-29-32)14-2-4-15(5-3-14)17-11-28-12-18(24)19(17)33-8-6-22(7-9-33)20(23(25,26)27)30-31-21(22)34/h2-5,10-13H,6-9H2,1H3,(H,31,34)
InChIKeyZICQFSYMAPFDLF-UHFFFAOYSA-N
MW488.90 g/mol
LogP4.44
Rot. Bonds3

About 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118395050) has the molecular formula C23H20ClF3N6O and a molecular weight of 488.90 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118395050
Molecular FormulaC23H20ClF3N6O
Molecular Weight488.90 g/mol
Exact Mass488.13
IUPAC Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2)cn1
InChIInChI=1S/C23H20ClF3N6O/c1-32-13-16(10-29-32)14-2-4-15(5-3-14)17-11-28-12-18(24)19(17)33-8-6-22(7-9-33)20(23(25,26)27)30-31-21(22)34/h2-5,10-13H,6-9H2,1H3,(H,31,34)
InChIKeyZICQFSYMAPFDLF-UHFFFAOYSA-N
XLogP4.44
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cct251545
CID 77050682
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118394955
1-(3-chloro-5-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275876
8-[2-Amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 74222191
8-[2-Amino-3-chloro-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 74222788
9-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 118395000
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 118395090
8-[3-Chloro-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118395096
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118395125
8-[3-Chloro-5-[4-(1-methylpyrazol-3-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118407960
8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118407979
8-[3-[4-(1-Methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 118407987

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118395050) is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2)cn1.
What is the InChIKey of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ZICQFSYMAPFDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O/c1-32-13-16(10-29-32)14-2-4-15(5-3-14)17-11-28-12-18(24)19(17)33-8-6-22(7-9-33)20(23(25,26)27)30-31-21(22)34/h2-5,10-13H,6-9H2,1H3,(H,31,34).
What are the key properties of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 488.90 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118395050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).