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QIMHKFJOKFYASY-IVHGUIJPSA-N

C26H36F4N6O — CID 155791910

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1
InChIInChI=1S/C26H36F4N6O/c1-18-31-23(35(2)34-18)17-24(37)33-21-5-10-25(27,11-6-21)13-16-36-14-8-19-3-4-20(7-12-26(28,29)30)32-22(19)9-15-36/h3-4,21H,5-17H2,1-2H3,(H,33,37)
InChIKeyQIMHKFJOKFYASY-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.81
Rot. Bonds8

About QIMHKFJOKFYASY-IVHGUIJPSA-N

QIMHKFJOKFYASY-IVHGUIJPSA-N (PubChem CID 155791910) has the molecular formula C26H36F4N6O and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameQIMHKFJOKFYASY-IVHGUIJPSA-N
PubChem CID155791910
Molecular FormulaC26H36F4N6O
Molecular Weight524.61 g/mol
Exact Mass524.29
IUPAC Name2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1
InChIInChI=1S/C26H36F4N6O/c1-18-31-23(35(2)34-18)17-24(37)33-21-5-10-25(27,11-6-21)13-16-36-14-8-19-3-4-20(7-12-26(28,29)30)32-22(19)9-15-36/h3-4,21H,5-17H2,1-2H3,(H,33,37)
InChIKeyQIMHKFJOKFYASY-UHFFFAOYSA-N
XLogP3.81
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of QIMHKFJOKFYASY-IVHGUIJPSA-N?
The IUPAC name of QIMHKFJOKFYASY-IVHGUIJPSA-N (CID 155791910) is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for QIMHKFJOKFYASY-IVHGUIJPSA-N?
The canonical SMILES for QIMHKFJOKFYASY-IVHGUIJPSA-N is Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1.
What is the InChIKey of QIMHKFJOKFYASY-IVHGUIJPSA-N?
The InChIKey is QIMHKFJOKFYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4N6O/c1-18-31-23(35(2)34-18)17-24(37)33-21-5-10-25(27,11-6-21)13-16-36-14-8-19-3-4-20(7-12-26(28,29)30)32-22(19)9-15-36/h3-4,21H,5-17H2,1-2H3,(H,33,37).
What are the key properties of QIMHKFJOKFYASY-IVHGUIJPSA-N?
QIMHKFJOKFYASY-IVHGUIJPSA-N has a molecular weight of 524.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for QIMHKFJOKFYASY-IVHGUIJPSA-N is sourced from PubChem (CID 155791910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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