1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea

C24H19F4N5O3S — CID 166058961

IUPAC1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3ccc(C)nc3s2)c(Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)n1
InChIInChI=1S/C24H19F4N5O3S/c1-12-3-6-16(31-21(34)33-22-32-17-7-4-13(2)30-20(17)37-22)19(29-12)36-18-8-5-14(25)11-15(18)23(9-10-35-23)24(26,27)28/h3-8,11H,9-10H2,1-2H3,(H2,31,32,33,34)
InChIKeyWNIAUPBZCRFVTF-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.46
Rot. Bonds5

About 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea

1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea (PubChem CID 166058961) has the molecular formula C24H19F4N5O3S and a molecular weight of 533.51 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
PubChem CID166058961
Molecular FormulaC24H19F4N5O3S
Molecular Weight533.51 g/mol
Exact Mass533.11
IUPAC Name1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3ccc(C)nc3s2)c(Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)n1
InChIInChI=1S/C24H19F4N5O3S/c1-12-3-6-16(31-21(34)33-22-32-17-7-4-13(2)30-20(17)37-22)19(29-12)36-18-8-5-14(25)11-15(18)23(9-10-35-23)24(26,27)28/h3-8,11H,9-10H2,1-2H3,(H2,31,32,33,34)
InChIKeyWNIAUPBZCRFVTF-UHFFFAOYSA-N
XLogP6.46
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The IUPAC name of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea (CID 166058961) is 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea.
What is the SMILES notation for 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The canonical SMILES for 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea is Cc1ccc(NC(=O)Nc2nc3ccc(C)nc3s2)c(Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)n1.
What is the InChIKey of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The InChIKey is WNIAUPBZCRFVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3S/c1-12-3-6-16(31-21(34)33-22-32-17-7-4-13(2)30-20(17)37-22)19(29-12)36-18-8-5-14(25)11-15(18)23(9-10-35-23)24(26,27)28/h3-8,11H,9-10H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea has a molecular weight of 533.51 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea is sourced from PubChem (CID 166058961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).