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

C24H24ClF3N6O — CID 127047428

IUPAC8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NCN4CC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H24ClF3N6O/c1-32-13-18(10-31-32)16-2-4-17(5-3-16)19-11-29-12-20(25)21(19)33-8-6-23(7-9-33)22(35)30-15-34(23)14-24(26,27)28/h2-5,10-13H,6-9,14-15H2,1H3,(H,30,35)
InChIKeyHEIMUHPANNQRGV-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.09
Rot. Bonds4

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

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 127047428) has the molecular formula C24H24ClF3N6O and a molecular weight of 504.94 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID127047428
Molecular FormulaC24H24ClF3N6O
Molecular Weight504.94 g/mol
Exact Mass504.17
IUPAC Name8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NCN4CC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H24ClF3N6O/c1-32-13-18(10-31-32)16-2-4-17(5-3-16)19-11-29-12-20(25)21(19)33-8-6-23(7-9-33)22(35)30-15-34(23)14-24(26,27)28/h2-5,10-13H,6-9,14-15H2,1H3,(H,30,35)
InChIKeyHEIMUHPANNQRGV-UHFFFAOYSA-N
XLogP4.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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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
8-[2-Amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 74221937
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-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 74222522
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

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 127047428) is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NCN4CC(F)(F)F)cc2)cn1.
What is the InChIKey of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HEIMUHPANNQRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c1-32-13-18(10-31-32)16-2-4-17(5-3-16)19-11-29-12-20(25)21(19)33-8-6-23(7-9-33)22(35)30-15-34(23)14-24(26,27)28/h2-5,10-13H,6-9,14-15H2,1H3,(H,30,35).
What are the key properties of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 504.94 g/mol, XLogP of 4.09, 4 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-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 127047428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).