5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

C24H19F6N3O3 — CID 91107790

IUPAC5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(F)Cc2ccccc2)n1
InChIInChI=1S/C24H19F6N3O3/c1-14-9-17(10-19(32-14)21(34)33(30)13-15-5-3-2-4-6-15)23(25,26)8-7-16-12-31-20(22(35)36)11-18(16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,35,36)
InChIKeyZBTITWNAHZHBKF-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.75
Rot. Bonds8

About 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 91107790) has the molecular formula C24H19F6N3O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID91107790
Molecular FormulaC24H19F6N3O3
Molecular Weight511.42 g/mol
Exact Mass511.13
IUPAC Name5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(F)Cc2ccccc2)n1
InChIInChI=1S/C24H19F6N3O3/c1-14-9-17(10-19(32-14)21(34)33(30)13-15-5-3-2-4-6-15)23(25,26)8-7-16-12-31-20(22(35)36)11-18(16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,35,36)
InChIKeyZBTITWNAHZHBKF-UHFFFAOYSA-N
XLogP5.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

Fusaric Acid
CID 3442
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
5-Cyclohexylpicolinic acid
CID 658651
N-cyclopropyl-N-((1s,4R)-4-hydroxy-4-(pyridin-2-yl)cyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25019564
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288249
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288263
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]phenyl]benzoic acid
CID 72205107
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
Picolinic acid, 5-pentyl-
CID 212527
Picolinic acid, 5-heptyl-
CID 212529

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 91107790) is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(F)Cc2ccccc2)n1.
What is the InChIKey of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is ZBTITWNAHZHBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O3/c1-14-9-17(10-19(32-14)21(34)33(30)13-15-5-3-2-4-6-15)23(25,26)8-7-16-12-31-20(22(35)36)11-18(16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,35,36).
What are the key properties of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 511.42 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 91107790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).