5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid

C16H16ClF3N4O2 — CID 57444903

IUPAC5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC1CN(c2cc[nH]c2)C(C(F)(F)F)CN1c1nc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H16ClF3N4O2/c1-9-7-24(10-4-5-21-6-10)13(16(18,19)20)8-23(9)14-11(17)2-3-12(22-14)15(25)26/h2-6,9,13,21H,7-8H2,1H3,(H,25,26)
InChIKeyXHIYPXYYQIPFTP-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.41
Rot. Bonds3

About 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid

5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 57444903) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID57444903
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Name5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC1CN(c2cc[nH]c2)C(C(F)(F)F)CN1c1nc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H16ClF3N4O2/c1-9-7-24(10-4-5-21-6-10)13(16(18,19)20)8-23(9)14-11(17)2-3-12(22-14)15(25)26/h2-6,9,13,21H,7-8H2,1H3,(H,25,26)
InChIKeyXHIYPXYYQIPFTP-UHFFFAOYSA-N
XLogP3.41
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 57444903) is 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid is CC1CN(c2cc[nH]c2)C(C(F)(F)F)CN1c1nc(C(=O)O)ccc1Cl.
What is the InChIKey of 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is XHIYPXYYQIPFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2/c1-9-7-24(10-4-5-21-6-10)13(16(18,19)20)8-23(9)14-11(17)2-3-12(22-14)15(25)26/h2-6,9,13,21H,7-8H2,1H3,(H,25,26).
What are the key properties of 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid?
5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 388.78 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-methyl-4-(1H-pyrrol-3-yl)-5-(trifluoromethyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 57444903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).