2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

C21H20F3N3O3 — CID 86304441

IUPAC2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C21H20F3N3O3/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/h1-7,12-14H,8-11H2,(H,28,29)(H,25,26,30)/t12?,13-,14+
InChIKeyMDWUZADCYVCQNO-AGUYFDCRSA-N
MW419.40 g/mol
LogP4.46
Rot. Bonds3

About 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 86304441) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID86304441
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C21H20F3N3O3/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/h1-7,12-14H,8-11H2,(H,28,29)(H,25,26,30)/t12?,13-,14+
InChIKeyMDWUZADCYVCQNO-AGUYFDCRSA-N
XLogP4.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 86304441) is 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is MDWUZADCYVCQNO-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H20F3N3O3/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/h1-7,12-14H,8-11H2,(H,28,29)(H,25,26,30)/t12?,13-,14+.
What are the key properties of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?
2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 419.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 86304441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).