1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane

C23H26F3N5 — CID 70732168

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
SMILESCn1cc(CN2CCCC23CCN(c2ccnc4c(C(F)(F)F)cccc24)CC3)cn1
InChIInChI=1S/C23H26F3N5/c1-29-15-17(14-28-29)16-31-11-3-7-22(31)8-12-30(13-9-22)20-6-10-27-21-18(20)4-2-5-19(21)23(24,25)26/h2,4-6,10,14-15H,3,7-9,11-13,16H2,1H3
InChIKeySPBKNAGOYQXKPB-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.62
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane

1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane (PubChem CID 70732168) has the molecular formula C23H26F3N5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
PubChem CID70732168
Molecular FormulaC23H26F3N5
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
SMILESCn1cc(CN2CCCC23CCN(c2ccnc4c(C(F)(F)F)cccc24)CC3)cn1
InChIInChI=1S/C23H26F3N5/c1-29-15-17(14-28-29)16-31-11-3-7-22(31)8-12-30(13-9-22)20-6-10-27-21-18(20)4-2-5-19(21)23(24,25)26/h2,4-6,10,14-15H,3,7-9,11-13,16H2,1H3
InChIKeySPBKNAGOYQXKPB-UHFFFAOYSA-N
XLogP4.62
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane (CID 70732168) is 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane is Cn1cc(CN2CCCC23CCN(c2ccnc4c(C(F)(F)F)cccc24)CC3)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane?
The InChIKey is SPBKNAGOYQXKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5/c1-29-15-17(14-28-29)16-31-11-3-7-22(31)8-12-30(13-9-22)20-6-10-27-21-18(20)4-2-5-19(21)23(24,25)26/h2,4-6,10,14-15H,3,7-9,11-13,16H2,1H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane?
1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane has a molecular weight of 429.49 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 70732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).