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

C22H22F5N5O3 — CID 166532019

About 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

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 (PubChem CID 166532019) has the molecular formula C22H22F5N5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166532019
• Molecular Formula: C22H22F5N5O3
• Molecular Weight: 499.44 g/mol
• Exact Mass: 499.16
• IUPAC Name: 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
• SMILES: Cc1c([C@H](NC(=O)Nc2cnc(N3CC(C(C)(C)O)C3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C22H22F5N5O3/c1-10-14-4-12(23)5-15(24)17(14)35-16(10)18(22(25,26)27)31-20(33)30-13-6-28-19(29-7-13)32-8-11(9-32)21(2,3)34/h4-7,11,18,34H,8-9H2,1-3H3,(H2,30,31,33)/t18-/m0/s1
• InChIKey: UMROBWRRWSHOJI-SFHVURJKSA-N
• XLogP: 4.44
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.44
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-5-yl]urea (CID 166532019) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c([C@H](NC(=O)Nc2cnc(N3CC(C(C)(C)O)C3)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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-5-yl]urea?

The InChIKey is UMROBWRRWSHOJI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F5N5O3/c1-10-14-4-12(23)5-15(24)17(14)35-16(10)18(22(25,26)27)31-20(33)30-13-6-28-19(29-7-13)32-8-11(9-32)21(2,3)34/h4-7,11,18,34H,8-9H2,1-3H3,(H2,30,31,33)/t18-/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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-5-yl]urea?

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 has a molecular weight of 499.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-5-yl]urea is sourced from PubChem (CID 166532019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).