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QCJAHEFESYPWBO-UHFFFAOYSA-N

C25H22F3N5O3S — CID 118665431

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

IUPACN-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1nc(N)c(C(F)(F)F)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(S(C)(=O)=O)cc3c2)c1
InChIInChI=1S/C25H22F3N5O3S/c1-14-18(11-21(23(29)33-14)25(26,27)28)12-32-24(34)16-5-6-30-19(9-16)8-15-3-4-22-17(7-15)10-20(13-31-22)37(2,35)36/h3-7,9-11,13H,8,12H2,1-2H3,(H2,29,33)(H,32,34)
InChIKeyQCJAHEFESYPWBO-UHFFFAOYSA-N
MW529.54 g/mol
LogP3.86
Rot. Bonds6

About QCJAHEFESYPWBO-UHFFFAOYSA-N

QCJAHEFESYPWBO-UHFFFAOYSA-N (PubChem CID 118665431) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameQCJAHEFESYPWBO-UHFFFAOYSA-N
PubChem CID118665431
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC NameN-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1nc(N)c(C(F)(F)F)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(S(C)(=O)=O)cc3c2)c1
InChIInChI=1S/C25H22F3N5O3S/c1-14-18(11-21(23(29)33-14)25(26,27)28)12-32-24(34)16-5-6-30-19(9-16)8-15-3-4-22-17(7-15)10-20(13-31-22)37(2,35)36/h3-7,9-11,13H,8,12H2,1-2H3,(H2,29,33)(H,32,34)
InChIKeyQCJAHEFESYPWBO-UHFFFAOYSA-N
XLogP3.86
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of QCJAHEFESYPWBO-UHFFFAOYSA-N?
The IUPAC name of QCJAHEFESYPWBO-UHFFFAOYSA-N (CID 118665431) is N-[[6-amino-2-methyl-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for QCJAHEFESYPWBO-UHFFFAOYSA-N?
The canonical SMILES for QCJAHEFESYPWBO-UHFFFAOYSA-N is Cc1nc(N)c(C(F)(F)F)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(S(C)(=O)=O)cc3c2)c1.
What is the InChIKey of QCJAHEFESYPWBO-UHFFFAOYSA-N?
The InChIKey is QCJAHEFESYPWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-14-18(11-21(23(29)33-14)25(26,27)28)12-32-24(34)16-5-6-30-19(9-16)8-15-3-4-22-17(7-15)10-20(13-31-22)37(2,35)36/h3-7,9-11,13H,8,12H2,1-2H3,(H2,29,33)(H,32,34).
What are the key properties of QCJAHEFESYPWBO-UHFFFAOYSA-N?
QCJAHEFESYPWBO-UHFFFAOYSA-N has a molecular weight of 529.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for QCJAHEFESYPWBO-UHFFFAOYSA-N is sourced from PubChem (CID 118665431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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