4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C28H22F4N8O — CID 25221589

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(C(F)(F)F)nc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C28H22F4N8O/c29-20-13-19(14-23(15-20)39-9-11-41-12-10-39)24-7-8-33-27(37-24)36-21-2-4-22(5-3-21)40-17-35-26(38-40)18-1-6-25(34-16-18)28(30,31)32/h1-8,13-17H,9-12H2,(H,33,36,37)
InChIKeyVXNTVSDDTGFMAO-UHFFFAOYSA-N
MW562.53 g/mol
LogP5.52
Rot. Bonds6

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25221589) has the molecular formula C28H22F4N8O and a molecular weight of 562.53 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25221589
Molecular FormulaC28H22F4N8O
Molecular Weight562.53 g/mol
Exact Mass562.19
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(C(F)(F)F)nc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C28H22F4N8O/c29-20-13-19(14-23(15-20)39-9-11-41-12-10-39)24-7-8-33-27(37-24)36-21-2-4-22(5-3-21)40-17-35-26(38-40)18-1-6-25(34-16-18)28(30,31)32/h1-8,13-17H,9-12H2,(H,33,36,37)
InChIKeyVXNTVSDDTGFMAO-UHFFFAOYSA-N
XLogP5.52
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25221589) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(C(F)(F)F)nc5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is VXNTVSDDTGFMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N8O/c29-20-13-19(14-23(15-20)39-9-11-41-12-10-39)24-7-8-33-27(37-24)36-21-2-4-22(5-3-21)40-17-35-26(38-40)18-1-6-25(34-16-18)28(30,31)32/h1-8,13-17H,9-12H2,(H,33,36,37).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 562.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).