1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

C21H16F3N5OS — CID 67432240

IUPAC1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
SMILESCC(O)(c1cccnc1)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1
InChIInChI=1S/C21H16F3N5OS/c1-20(30,14-5-3-8-25-11-14)18-27-12-16(31-18)13-4-2-6-15(10-13)28-19-26-9-7-17(29-19)21(22,23)24/h2-12,30H,1H3,(H,26,28,29)
InChIKeyHSRPFXDAPAKCQA-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.01
Rot. Bonds5

About 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (PubChem CID 67432240) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

Compound Name1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
PubChem CID67432240
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
SMILESCC(O)(c1cccnc1)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1
InChIInChI=1S/C21H16F3N5OS/c1-20(30,14-5-3-8-25-11-14)18-27-12-16(31-18)13-4-2-6-15(10-13)28-19-26-9-7-17(29-19)21(22,23)24/h2-12,30H,1H3,(H,26,28,29)
InChIKeyHSRPFXDAPAKCQA-UHFFFAOYSA-N
XLogP5.01
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?
The IUPAC name of 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (CID 67432240) is 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.
What is the SMILES notation for 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?
The canonical SMILES for 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is CC(O)(c1cccnc1)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1.
What is the InChIKey of 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?
The InChIKey is HSRPFXDAPAKCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-20(30,14-5-3-8-25-11-14)18-27-12-16(31-18)13-4-2-6-15(10-13)28-19-26-9-7-17(29-19)21(22,23)24/h2-12,30H,1H3,(H,26,28,29).
What are the key properties of 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?
1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol has a molecular weight of 443.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 67432240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).