2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

C25H25F3N4O4 — CID 161125595

IUPAC2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2ccc(C3(O)CCC4(CC3)OCCO4)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H25F3N4O4/c1-16-19(15-31-32(16)22-5-3-18(14-30-22)25(26,27)28)20(33)12-17-2-4-21(29-13-17)23(34)6-8-24(9-7-23)35-10-11-36-24/h2-5,13-15,34H,6-12H2,1H3
InChIKeyULNBZZIILBEGQG-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.92
Rot. Bonds5

About 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (PubChem CID 161125595) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
PubChem CID161125595
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2ccc(C3(O)CCC4(CC3)OCCO4)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H25F3N4O4/c1-16-19(15-31-32(16)22-5-3-18(14-30-22)25(26,27)28)20(33)12-17-2-4-21(29-13-17)23(34)6-8-24(9-7-23)35-10-11-36-24/h2-5,13-15,34H,6-12H2,1H3
InChIKeyULNBZZIILBEGQG-UHFFFAOYSA-N
XLogP3.92
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The IUPAC name of 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (CID 161125595) is 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is Cc1c(C(=O)Cc2ccc(C3(O)CCC4(CC3)OCCO4)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The InChIKey is ULNBZZIILBEGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-16-19(15-31-32(16)22-5-3-18(14-30-22)25(26,27)28)20(33)12-17-2-4-21(29-13-17)23(34)6-8-24(9-7-23)35-10-11-36-24/h2-5,13-15,34H,6-12H2,1H3.
What are the key properties of 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone has a molecular weight of 502.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 161125595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).