2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

C21H18F3N3O3 — CID 123224656

IUPAC2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC(=O)N1CC2C=C(c3ccccc3C(F)(F)F)CC2C1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)17-6-2-1-4-15(17)12-8-13-10-27(11-14(13)9-12)20(30)26-18-16(19(28)29)5-3-7-25-18/h1-8,13-14H,9-11H2,(H,28,29)(H,25,26,30)
InChIKeyUOPWJIYYWVREBG-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.37
Rot. Bonds3

About 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 123224656) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID123224656
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC(=O)N1CC2C=C(c3ccccc3C(F)(F)F)CC2C1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)17-6-2-1-4-15(17)12-8-13-10-27(11-14(13)9-12)20(30)26-18-16(19(28)29)5-3-7-25-18/h1-8,13-14H,9-11H2,(H,28,29)(H,25,26,30)
InChIKeyUOPWJIYYWVREBG-UHFFFAOYSA-N
XLogP4.37
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(piperidine-1-carbonylamino)pyridine-3-carboxylic acid
CID 79155083
3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 52983947
5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 144718375
3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]-N-phenylpiperidine-1-carboxamide
CID 154884095
acetic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 175172290
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
3-amino-N-[2-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 63767129
2-[(1-methylazetidin-3-yl)amino]pyridine-3-carboxylic acid
CID 131019802
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]pyridine-3-carboxylic acid
CID 70203259
2-(pyridine-2-carbonylamino)pyridine-3-carboxylic acid
CID 63654263
N-(5,6-dichloro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11539011
N-thiophen-2-yl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122251065

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 123224656) is 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1NC(=O)N1CC2C=C(c3ccccc3C(F)(F)F)CC2C1.
What is the InChIKey of 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UOPWJIYYWVREBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)17-6-2-1-4-15(17)12-8-13-10-27(11-14(13)9-12)20(30)26-18-16(19(28)29)5-3-7-25-18/h1-8,13-14H,9-11H2,(H,28,29)(H,25,26,30).
What are the key properties of 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 417.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 123224656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).