1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol

C20H16F4N4O3S — CID 90314506

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(O)(C(F)(F)F)C3)cc2F)cn1
InChIInChI=1S/C20H16F4N4O3S/c21-16-7-12(5-6-14(16)13-8-26-18(25)27-9-13)15-3-1-2-4-17(15)32(30,31)28-10-19(29,11-28)20(22,23)24/h1-9,29H,10-11H2,(H2,25,26,27)
InChIKeyDDTOXWOFCOJAOF-UHFFFAOYSA-N
MW468.43 g/mol
LogP2.83
Rot. Bonds4

About 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 90314506) has the molecular formula C20H16F4N4O3S and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol
PubChem CID90314506
Molecular FormulaC20H16F4N4O3S
Molecular Weight468.43 g/mol
Exact Mass468.09
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(O)(C(F)(F)F)C3)cc2F)cn1
InChIInChI=1S/C20H16F4N4O3S/c21-16-7-12(5-6-14(16)13-8-26-18(25)27-9-13)15-3-1-2-4-17(15)32(30,31)28-10-19(29,11-28)20(22,23)24/h1-9,29H,10-11H2,(H2,25,26,27)
InChIKeyDDTOXWOFCOJAOF-UHFFFAOYSA-N
XLogP2.83
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol (CID 90314506) is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(O)(C(F)(F)F)C3)cc2F)cn1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol?
The InChIKey is DDTOXWOFCOJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O3S/c21-16-7-12(5-6-14(16)13-8-26-18(25)27-9-13)15-3-1-2-4-17(15)32(30,31)28-10-19(29,11-28)20(22,23)24/h1-9,29H,10-11H2,(H2,25,26,27).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol?
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 468.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 90314506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).