8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C26H25F6N5O3 — CID 127047792

IUPAC8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N5O.C2HF3O2/c1-31-15-18(12-30-31)16-2-4-17(5-3-16)19-13-28-14-20(24(25,26)27)21(19)32-10-7-23(8-11-32)6-9-29-22(23)33;3-2(4,5)1(6)7/h2-5,12-15H,6-11H2,1H3,(H,29,33);(H,6,7)
InChIKeyFCBLQIQGRSOMTQ-UHFFFAOYSA-N
MW569.51 g/mol
LogP4.91
Rot. Bonds3

About 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127047792) has the molecular formula C26H25F6N5O3 and a molecular weight of 569.51 g/mol. Its IUPAC name is 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127047792
Molecular FormulaC26H25F6N5O3
Molecular Weight569.51 g/mol
Exact Mass569.19
IUPAC Name8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N5O.C2HF3O2/c1-31-15-18(12-30-31)16-2-4-17(5-3-16)19-13-28-14-20(24(25,26)27)21(19)32-10-7-23(8-11-32)6-9-29-22(23)33;3-2(4,5)1(6)7/h2-5,12-15H,6-11H2,1H3,(H,29,33);(H,6,7)
InChIKeyFCBLQIQGRSOMTQ-UHFFFAOYSA-N
XLogP4.91
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Cct251545
CID 77050682
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-[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-[4-(1-Methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118395100
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
8-[3-Chloro-5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118408035
8-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408040
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decane-1,3-dione
CID 118730682
8-[3-Chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046703
8-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127047679

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 127047792) is 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FCBLQIQGRSOMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O.C2HF3O2/c1-31-15-18(12-30-31)16-2-4-17(5-3-16)19-13-28-14-20(24(25,26)27)21(19)32-10-7-23(8-11-32)6-9-29-22(23)33;3-2(4,5)1(6)7/h2-5,12-15H,6-11H2,1H3,(H,29,33);(H,6,7).
What are the key properties of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 569.51 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).