1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea

C17H15F5N6O — CID 166533082

IUPAC1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N)nc2)C(F)(F)F)n(C)c2c(F)cc(F)cc12
InChIInChI=1S/C17H15F5N6O/c1-7-10-3-8(18)4-11(19)13(10)28(2)12(7)14(17(20,21)22)27-16(29)26-9-5-24-15(23)25-6-9/h3-6,14H,1-2H3,(H2,23,24,25)(H2,26,27,29)/t14-/m1/s1
InChIKeyVUEALZAIULQNGW-CQSZACIVSA-N
MW414.34 g/mol
LogP3.56
Rot. Bonds3

About 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea

1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea (PubChem CID 166533082) has the molecular formula C17H15F5N6O and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea.

Molecular Properties

Compound Name1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea
PubChem CID166533082
Molecular FormulaC17H15F5N6O
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N)nc2)C(F)(F)F)n(C)c2c(F)cc(F)cc12
InChIInChI=1S/C17H15F5N6O/c1-7-10-3-8(18)4-11(19)13(10)28(2)12(7)14(17(20,21)22)27-16(29)26-9-5-24-15(23)25-6-9/h3-6,14H,1-2H3,(H2,23,24,25)(H2,26,27,29)/t14-/m1/s1
InChIKeyVUEALZAIULQNGW-CQSZACIVSA-N
XLogP3.56
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea
CID 171509115
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-aminopyrimidin-5-yl)-3-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-1,2,2-trifluoroethyl]urea
CID 175566619
1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 166532141
1-(2-aminopyrimidin-5-yl)-3-[2,2,2-trifluoro-1-(3-methylnaphthalen-2-yl)ethyl]urea
CID 176910637
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-[(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
1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea
CID 166532204
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
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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea?
The IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea (CID 166533082) is 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea.
What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea?
The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(N)nc2)C(F)(F)F)n(C)c2c(F)cc(F)cc12.
What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea?
The InChIKey is VUEALZAIULQNGW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15F5N6O/c1-7-10-3-8(18)4-11(19)13(10)28(2)12(7)14(17(20,21)22)27-16(29)26-9-5-24-15(23)25-6-9/h3-6,14H,1-2H3,(H2,23,24,25)(H2,26,27,29)/t14-/m1/s1.
What are the key properties of 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea?
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea has a molecular weight of 414.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-1,3-dimethylindol-2-yl)-2,2,2-trifluoroethyl]urea is sourced from PubChem (CID 166533082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).