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

C21H20F5N5O3 — CID 166532673

IUPAC1-[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
SMILESCc1c([C@@H](NC(=O)Nc2cnc(NC(CO)C3CC3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C21H20F5N5O3/c1-9-13-4-11(22)5-14(23)17(13)34-16(9)18(21(24,25)26)31-20(33)29-12-6-27-19(28-7-12)30-15(8-32)10-2-3-10/h4-7,10,15,18,32H,2-3,8H2,1H3,(H,27,28,30)(H2,29,31,33)/t15?,18-/m1/s1
InChIKeyOKNWRZGRJOLRNN-KPMSDPLLSA-N
MW485.41 g/mol
LogP4.42
Rot. Bonds7

About 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

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 (PubChem CID 166532673) has the molecular formula C21H20F5N5O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166532673
Molecular FormulaC21H20F5N5O3
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Name1-[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
SMILESCc1c([C@@H](NC(=O)Nc2cnc(NC(CO)C3CC3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C21H20F5N5O3/c1-9-13-4-11(22)5-14(23)17(13)34-16(9)18(21(24,25)26)31-20(33)29-12-6-27-19(28-7-12)30-15(8-32)10-2-3-10/h4-7,10,15,18,32H,2-3,8H2,1H3,(H,27,28,30)(H2,29,31,33)/t15?,18-/m1/s1
InChIKeyOKNWRZGRJOLRNN-KPMSDPLLSA-N
XLogP4.42
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H](NC(=O)Nc2cnc(NC(CO)C3CC3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.
What is the InChIKey of 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?
The InChIKey is OKNWRZGRJOLRNN-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H20F5N5O3/c1-9-13-4-11(22)5-14(23)17(13)34-16(9)18(21(24,25)26)31-20(33)29-12-6-27-19(28-7-12)30-15(8-32)10-2-3-10/h4-7,10,15,18,32H,2-3,8H2,1H3,(H,27,28,30)(H2,29,31,33)/t15?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166532673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).