4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C17H13F3N4O2 — CID 22713636

IUPAC4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C17H13F3N4O2/c1-9-7-22-16(23-12-5-3-2-4-11(12)17(18,19)20)24-14(9)10-6-13(15(25)26)21-8-10/h2-8,21H,1H3,(H,25,26)(H,22,23,24)
InChIKeyVGTLOJRUFLNHBU-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.24
Rot. Bonds4

About 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713636) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713636
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C17H13F3N4O2/c1-9-7-22-16(23-12-5-3-2-4-11(12)17(18,19)20)24-14(9)10-6-13(15(25)26)21-8-10/h2-8,21H,1H3,(H,25,26)(H,22,23,24)
InChIKeyVGTLOJRUFLNHBU-UHFFFAOYSA-N
XLogP4.24
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713636) is 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is VGTLOJRUFLNHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-9-7-22-16(23-12-5-3-2-4-11(12)17(18,19)20)24-14(9)10-6-13(15(25)26)21-8-10/h2-8,21H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 362.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).