1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea

C20H18F5N5O3 — CID 166531842

IUPAC1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
SMILESCc1c([C@H](NC(=O)Nc2cnc(N3CCOCC3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C20H18F5N5O3/c1-10-13-6-11(21)7-14(22)16(13)33-15(10)17(20(23,24)25)29-19(31)28-12-8-26-18(27-9-12)30-2-4-32-5-3-30/h6-9,17H,2-5H2,1H3,(H2,28,29,31)/t17-/m0/s1
InChIKeyPSCXIUJLORLPQF-KRWDZBQOSA-N
MW471.39 g/mol
LogP4.07
Rot. Bonds4

About 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea

1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea (PubChem CID 166531842) has the molecular formula C20H18F5N5O3 and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
PubChem CID166531842
Molecular FormulaC20H18F5N5O3
Molecular Weight471.39 g/mol
Exact Mass471.13
IUPAC Name1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
SMILESCc1c([C@H](NC(=O)Nc2cnc(N3CCOCC3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C20H18F5N5O3/c1-10-13-6-11(21)7-14(22)16(13)33-15(10)17(20(23,24)25)29-19(31)28-12-8-26-18(27-9-12)30-2-4-32-5-3-30/h6-9,17H,2-5H2,1H3,(H2,28,29,31)/t17-/m0/s1
InChIKeyPSCXIUJLORLPQF-KRWDZBQOSA-N
XLogP4.07
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
CID 167238824
1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea
CID 167239346
1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
CID 166533028
1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-5-yl]urea
CID 166532019
1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-5-yl]urea
CID 166532864
1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea
CID 166532146
1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea
CID 166532828
1-[1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea
CID 166532763
1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
CID 166533005
1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532784
1-[2-[(1-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-5-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
CID 166532673
1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea
CID 166532227

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea (CID 166531842) is 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea is Cc1c([C@H](NC(=O)Nc2cnc(N3CCOCC3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.
What is the InChIKey of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The InChIKey is PSCXIUJLORLPQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F5N5O3/c1-10-13-6-11(21)7-14(22)16(13)33-15(10)17(20(23,24)25)29-19(31)28-12-8-26-18(27-9-12)30-2-4-32-5-3-30/h6-9,17H,2-5H2,1H3,(H2,28,29,31)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea has a molecular weight of 471.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 166531842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).