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

C27H26F3N7O — CID 46226170

IUPAC1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCn1nc(Cc2cccnc2)nc1-c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIInChI=1S/C27H26F3N7O/c1-36-25(32-23(35-36)16-18-4-3-13-31-17-18)21-7-8-24(34-33-21)37-14-11-26(12-15-37)10-9-19-20(27(28,29)30)5-2-6-22(19)38-26/h2-8,13,17H,9-12,14-16H2,1H3
InChIKeyBSKAWUIOJVBKRM-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.64
Rot. Bonds4

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

1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 46226170) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID46226170
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCn1nc(Cc2cccnc2)nc1-c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIInChI=1S/C27H26F3N7O/c1-36-25(32-23(35-36)16-18-4-3-13-31-17-18)21-7-8-24(34-33-21)37-14-11-26(12-15-37)10-9-19-20(27(28,29)30)5-2-6-22(19)38-26/h2-8,13,17H,9-12,14-16H2,1H3
InChIKeyBSKAWUIOJVBKRM-UHFFFAOYSA-N
XLogP4.64
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-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-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 46226170) is 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-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-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is Cn1nc(Cc2cccnc2)nc1-c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1.
What is the InChIKey of 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is BSKAWUIOJVBKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-36-25(32-23(35-36)16-18-4-3-13-31-17-18)21-7-8-24(34-33-21)37-14-11-26(12-15-37)10-9-19-20(27(28,29)30)5-2-6-22(19)38-26/h2-8,13,17H,9-12,14-16H2,1H3.
What are the key properties of 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 521.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-[2-methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 46226170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).