1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

C21H28F3N5 — CID 70757386

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
SMILESCCn1cc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)c(C)n1
InChIInChI=1S/C21H28F3N5/c1-3-29-15-17(16(2)26-29)14-28-10-4-7-20(28)8-11-27(12-9-20)19-6-5-18(13-25-19)21(22,23)24/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyHRNRNDNEGXNYGE-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.26
Rot. Bonds4

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane (PubChem CID 70757386) has the molecular formula C21H28F3N5 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
PubChem CID70757386
Molecular FormulaC21H28F3N5
Molecular Weight407.48 g/mol
Exact Mass407.23
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
SMILESCCn1cc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)c(C)n1
InChIInChI=1S/C21H28F3N5/c1-3-29-15-17(16(2)26-29)14-28-10-4-7-20(28)8-11-27(12-9-20)19-6-5-18(13-25-19)21(22,23)24/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyHRNRNDNEGXNYGE-UHFFFAOYSA-N
XLogP4.26
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane (CID 70757386) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane is CCn1cc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
The InChIKey is HRNRNDNEGXNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5/c1-3-29-15-17(16(2)26-29)14-28-10-4-7-20(28)8-11-27(12-9-20)19-6-5-18(13-25-19)21(22,23)24/h5-6,13,15H,3-4,7-12,14H2,1-2H3.
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane has a molecular weight of 407.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 70757386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).