1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C25H25F3N6O3 — CID 135385091

IUPAC1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(-c4cncnc4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)20-11-17(10-18(12-20)19-13-29-16-30-14-19)15-33-6-1-3-24(33)4-8-32(9-5-24)23(37)34-7-2-21(31-34)22(35)36/h2,7,10-14,16H,1,3-6,8-9,15H2,(H,35,36)
InChIKeyHFKYWFVEYYOQKJ-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.16
Rot. Bonds4

About 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135385091) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135385091
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(-c4cncnc4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)20-11-17(10-18(12-20)19-13-29-16-30-14-19)15-33-6-1-3-24(33)4-8-32(9-5-24)23(37)34-7-2-21(31-34)22(35)36/h2,7,10-14,16H,1,3-6,8-9,15H2,(H,35,36)
InChIKeyHFKYWFVEYYOQKJ-UHFFFAOYSA-N
XLogP4.16
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 135385091) is 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(-c4cncnc4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is HFKYWFVEYYOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)20-11-17(10-18(12-20)19-13-29-16-30-14-19)15-33-6-1-3-24(33)4-8-32(9-5-24)23(37)34-7-2-21(31-34)22(35)36/h2,7,10-14,16H,1,3-6,8-9,15H2,(H,35,36).
What are the key properties of 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135385091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).