3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride

C19H23ClF3N5O2 — CID 68914758

IUPAC3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride
SMILESCl.Cn1ccc(N2CC3(CCC(CNc4ccc(C(F)(F)F)cn4)CC3)OC2=O)n1
InChIInChI=1S/C19H22F3N5O2.ClH/c1-26-9-6-16(25-26)27-12-18(29-17(27)28)7-4-13(5-8-18)10-23-15-3-2-14(11-24-15)19(20,21)22;/h2-3,6,9,11,13H,4-5,7-8,10,12H2,1H3,(H,23,24);1H
InChIKeyBVEKFXABSPGFEM-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.25
Rot. Bonds4

About 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride

3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 68914758) has the molecular formula C19H23ClF3N5O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride
PubChem CID68914758
Molecular FormulaC19H23ClF3N5O2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC Name3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride
SMILESCl.Cn1ccc(N2CC3(CCC(CNc4ccc(C(F)(F)F)cn4)CC3)OC2=O)n1
InChIInChI=1S/C19H22F3N5O2.ClH/c1-26-9-6-16(25-26)27-12-18(29-17(27)28)7-4-13(5-8-18)10-23-15-3-2-14(11-24-15)19(20,21)22;/h2-3,6,9,11,13H,4-5,7-8,10,12H2,1H3,(H,23,24);1H
InChIKeyBVEKFXABSPGFEM-UHFFFAOYSA-N
XLogP4.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride (CID 68914758) is 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride is Cl.Cn1ccc(N2CC3(CCC(CNc4ccc(C(F)(F)F)cn4)CC3)OC2=O)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is BVEKFXABSPGFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2.ClH/c1-26-9-6-16(25-26)27-12-18(29-17(27)28)7-4-13(5-8-18)10-23-15-3-2-14(11-24-15)19(20,21)22;/h2-3,6,9,11,13H,4-5,7-8,10,12H2,1H3,(H,23,24);1H.
What are the key properties of 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride?
3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 445.87 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 68914758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).