6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid

C28H19F4N5O2 — CID 118393450

IUPAC6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(Nc3cc(-c4ccc(C(=O)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H19F4N5O2/c1-37-10-9-23(36-37)19-12-24(21(29)13-20(19)28(30,31)32)35-25-11-18(22-8-7-17(14-33-22)27(38)39)15-34-26(25)16-5-3-2-4-6-16/h2-15,35H,1H3,(H,38,39)
InChIKeyKTLDRJPNGRUAFG-UHFFFAOYSA-N
MW533.49 g/mol
LogP6.81
Rot. Bonds6

About 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid

6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 118393450) has the molecular formula C28H19F4N5O2 and a molecular weight of 533.49 g/mol. Its IUPAC name is 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID118393450
Molecular FormulaC28H19F4N5O2
Molecular Weight533.49 g/mol
Exact Mass533.15
IUPAC Name6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(Nc3cc(-c4ccc(C(=O)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H19F4N5O2/c1-37-10-9-23(36-37)19-12-24(21(29)13-20(19)28(30,31)32)35-25-11-18(22-8-7-17(14-33-22)27(38)39)15-34-26(25)16-5-3-2-4-6-16/h2-15,35H,1H3,(H,38,39)
InChIKeyKTLDRJPNGRUAFG-UHFFFAOYSA-N
XLogP6.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid (CID 118393450) is 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid is Cn1ccc(-c2cc(Nc3cc(-c4ccc(C(=O)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is KTLDRJPNGRUAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N5O2/c1-37-10-9-23(36-37)19-12-24(21(29)13-20(19)28(30,31)32)35-25-11-18(22-8-7-17(14-33-22)27(38)39)15-34-26(25)16-5-3-2-4-6-16/h2-15,35H,1H3,(H,38,39).
What are the key properties of 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 533.49 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118393450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).