1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid

C19H13F8N5O3 — CID 118233429

IUPAC1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n2)nn1Cc1ccccc1F
InChIInChI=1S/C19H13F8N5O3/c20-10-4-2-1-3-9(10)7-32-13(16(33)34)5-12(31-32)15-28-6-11(21)14(30-15)29-8-17(35,18(22,23)24)19(25,26)27/h1-6,35H,7-8H2,(H,33,34)(H,28,29,30)
InChIKeyRTSLHAUCIZZCSN-UHFFFAOYSA-N
MW511.33 g/mol
LogP3.63
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid (PubChem CID 118233429) has the molecular formula C19H13F8N5O3 and a molecular weight of 511.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
PubChem CID118233429
Molecular FormulaC19H13F8N5O3
Molecular Weight511.33 g/mol
Exact Mass511.09
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n2)nn1Cc1ccccc1F
InChIInChI=1S/C19H13F8N5O3/c20-10-4-2-1-3-9(10)7-32-13(16(33)34)5-12(31-32)15-28-6-11(21)14(30-15)29-8-17(35,18(22,23)24)19(25,26)27/h1-6,35H,7-8H2,(H,33,34)(H,28,29,30)
InChIKeyRTSLHAUCIZZCSN-UHFFFAOYSA-N
XLogP3.63
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid (CID 118233429) is 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ncc(F)c(NCC(O)(C(F)(F)F)C(F)(F)F)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is RTSLHAUCIZZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F8N5O3/c20-10-4-2-1-3-9(10)7-32-13(16(33)34)5-12(31-32)15-28-6-11(21)14(30-15)29-8-17(35,18(22,23)24)19(25,26)27/h1-6,35H,7-8H2,(H,33,34)(H,28,29,30).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 511.33 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 118233429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).