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

C22H28F3N5 — CID 70782874

IUPAC1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
SMILESCn1ncc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)c1C1CC1
InChIInChI=1S/C22H28F3N5/c1-28-20(16-3-4-16)17(13-27-28)15-30-10-2-7-21(30)8-11-29(12-9-21)19-6-5-18(14-26-19)22(23,24)25/h5-6,13-14,16H,2-4,7-12,15H2,1H3
InChIKeyZROIHKLYSGUYEE-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.35
Rot. Bonds4

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

1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane (PubChem CID 70782874) has the molecular formula C22H28F3N5 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
PubChem CID70782874
Molecular FormulaC22H28F3N5
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
SMILESCn1ncc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)c1C1CC1
InChIInChI=1S/C22H28F3N5/c1-28-20(16-3-4-16)17(13-27-28)15-30-10-2-7-21(30)8-11-29(12-9-21)19-6-5-18(14-26-19)22(23,24)25/h5-6,13-14,16H,2-4,7-12,15H2,1H3
InChIKeyZROIHKLYSGUYEE-UHFFFAOYSA-N
XLogP4.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane (CID 70782874) is 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane is Cn1ncc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)c1C1CC1.
What is the InChIKey of 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
The InChIKey is ZROIHKLYSGUYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5/c1-28-20(16-3-4-16)17(13-27-28)15-30-10-2-7-21(30)8-11-29(12-9-21)19-6-5-18(14-26-19)22(23,24)25/h5-6,13-14,16H,2-4,7-12,15H2,1H3.
What are the key properties of 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane?
1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane has a molecular weight of 419.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 70782874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).