3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

C24H18F4N8O — CID 59588200

IUPAC3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1
InChIInChI=1S/C24H18F4N8O/c25-20-13-30-23(32-17-1-3-18(4-2-17)36-14-31-22(34-36)24(26,27)28)33-21(20)16-9-15(12-29)10-19(11-16)35-5-7-37-8-6-35/h1-4,9-11,13-14H,5-8H2,(H,30,32,33)
InChIKeyCITIPXKKBQLOSG-UHFFFAOYSA-N
MW510.46 g/mol
LogP4.33
Rot. Bonds5

About 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (PubChem CID 59588200) has the molecular formula C24H18F4N8O and a molecular weight of 510.46 g/mol. Its IUPAC name is 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
PubChem CID59588200
Molecular FormulaC24H18F4N8O
Molecular Weight510.46 g/mol
Exact Mass510.15
IUPAC Name3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1
InChIInChI=1S/C24H18F4N8O/c25-20-13-30-23(32-17-1-3-18(4-2-17)36-14-31-22(34-36)24(26,27)28)33-21(20)16-9-15(12-29)10-19(11-16)35-5-7-37-8-6-35/h1-4,9-11,13-14H,5-8H2,(H,30,32,33)
InChIKeyCITIPXKKBQLOSG-UHFFFAOYSA-N
XLogP4.33
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The IUPAC name of 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (CID 59588200) is 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The canonical SMILES for 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is N#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1.
What is the InChIKey of 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The InChIKey is CITIPXKKBQLOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N8O/c25-20-13-30-23(32-17-1-3-18(4-2-17)36-14-31-22(34-36)24(26,27)28)33-21(20)16-9-15(12-29)10-19(11-16)35-5-7-37-8-6-35/h1-4,9-11,13-14H,5-8H2,(H,30,32,33).
What are the key properties of 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile has a molecular weight of 510.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 59588200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).