8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C17H21F3N6O2 — CID 134074160

IUPAC8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESFC(F)(F)c1ccnc(N2CCOC3(COCCN(Cc4ccn[nH]4)C3)C2)n1
InChIInChI=1S/C17H21F3N6O2/c18-17(19,20)14-2-3-21-15(23-14)26-6-8-28-16(11-26)10-25(5-7-27-12-16)9-13-1-4-22-24-13/h1-4H,5-12H2,(H,22,24)
InChIKeyIMNZWLZRPNEDEB-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.33
Rot. Bonds3

About 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 134074160) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID134074160
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESFC(F)(F)c1ccnc(N2CCOC3(COCCN(Cc4ccn[nH]4)C3)C2)n1
InChIInChI=1S/C17H21F3N6O2/c18-17(19,20)14-2-3-21-15(23-14)26-6-8-28-16(11-26)10-25(5-7-27-12-16)9-13-1-4-22-24-13/h1-4H,5-12H2,(H,22,24)
InChIKeyIMNZWLZRPNEDEB-UHFFFAOYSA-N
XLogP1.33
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 134074160) is 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is FC(F)(F)c1ccnc(N2CCOC3(COCCN(Cc4ccn[nH]4)C3)C2)n1.
What is the InChIKey of 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is IMNZWLZRPNEDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c18-17(19,20)14-2-3-21-15(23-14)26-6-8-28-16(11-26)10-25(5-7-27-12-16)9-13-1-4-22-24-13/h1-4H,5-12H2,(H,22,24).
What are the key properties of 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 398.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-5-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 134074160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).