1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]

C26H24F3N7O — CID 46226155

IUPAC1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESFC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4n[nH]c(Cc5cccnc5)n4)nn3)CC1)O2
InChIInChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35)
InChIKeySIGGFDISUSMMKN-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.63
Rot. Bonds4

About 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 46226155) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID46226155
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESFC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4n[nH]c(Cc5cccnc5)n4)nn3)CC1)O2
InChIInChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35)
InChIKeySIGGFDISUSMMKN-UHFFFAOYSA-N
XLogP4.63
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 46226155) is 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4n[nH]c(Cc5cccnc5)n4)nn3)CC1)O2.
What is the InChIKey of 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is SIGGFDISUSMMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35).
What are the key properties of 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 507.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 46226155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).