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

C25H25F3N6O2 — CID 46226154

IUPAC1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIInChI=1S/C25H25F3N6O2/c26-25(27,28)19-4-1-5-20-18(19)8-9-24(36-20)10-13-34(14-11-24)22-7-6-21(32-33-22)31-23(35)30-16-17-3-2-12-29-15-17/h1-7,12,15H,8-11,13-14,16H2,(H2,30,31,32,35)
InChIKeyMUKSRTNWEITUID-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.58
Rot. Bonds4

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

1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea (PubChem CID 46226154) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea
PubChem CID46226154
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIInChI=1S/C25H25F3N6O2/c26-25(27,28)19-4-1-5-20-18(19)8-9-24(36-20)10-13-34(14-11-24)22-7-6-21(32-33-22)31-23(35)30-16-17-3-2-12-29-15-17/h1-7,12,15H,8-11,13-14,16H2,(H2,30,31,32,35)
InChIKeyMUKSRTNWEITUID-UHFFFAOYSA-N
XLogP4.58
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea (CID 46226154) is 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea is O=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea?
The InChIKey is MUKSRTNWEITUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c26-25(27,28)19-4-1-5-20-18(19)8-9-24(36-20)10-13-34(14-11-24)22-7-6-21(32-33-22)31-23(35)30-16-17-3-2-12-29-15-17/h1-7,12,15H,8-11,13-14,16H2,(H2,30,31,32,35).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea?
1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea has a molecular weight of 498.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea is sourced from PubChem (CID 46226154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).