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

C29H19F4N5O3 — CID 118411513

IUPAC6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(C(=O)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H19F4N5O3/c1-38-10-9-24(37-38)19-12-20(22(30)13-21(19)29(31,32)33)27(39)36-25-11-18(23-8-7-17(14-34-23)28(40)41)15-35-26(25)16-5-3-2-4-6-16/h2-15H,1H3,(H,36,39)(H,40,41)
InChIKeyGSVOXRLXMKHISS-UHFFFAOYSA-N
MW561.50 g/mol
LogP6.32
Rot. Bonds6

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

6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 118411513) has the molecular formula C29H19F4N5O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is 6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID118411513
Molecular FormulaC29H19F4N5O3
Molecular Weight561.50 g/mol
Exact Mass561.14
IUPAC Name6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(C(=O)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H19F4N5O3/c1-38-10-9-24(37-38)19-12-20(22(30)13-21(19)29(31,32)33)27(39)36-25-11-18(23-8-7-17(14-34-23)28(40)41)15-35-26(25)16-5-3-2-4-6-16/h2-15H,1H3,(H,36,39)(H,40,41)
InChIKeyGSVOXRLXMKHISS-UHFFFAOYSA-N
XLogP6.32
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 56.32
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)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid (CID 118411513) is 6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-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)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid is Cn1ccc(-c2cc(C(=O)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)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is GSVOXRLXMKHISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O3/c1-38-10-9-24(37-38)19-12-20(22(30)13-21(19)29(31,32)33)27(39)36-25-11-18(23-8-7-17(14-34-23)28(40)41)15-35-26(25)16-5-3-2-4-6-16/h2-15H,1H3,(H,36,39)(H,40,41).
What are the key properties of 6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid?
6-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 561.50 g/mol, XLogP of 6.32, 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)benzoyl]amino]-6-phenyl-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118411513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).