6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C24H28F3N3O5 — CID 71284935

IUPAC6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CC(NC)C[C@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O3.C2HF3O2/c1-3-13-10-19(22(27)28)21(26)24-20(13)14-4-6-18(7-5-14)25-11-15-8-17(23-2)9-16(15)12-25;3-2(4,5)1(6)7/h4-7,10,15-17,23H,3,8-9,11-12H2,1-2H3,(H,24,26)(H,27,28);(H,6,7)/t15-,16+,17?;
InChIKeyQZHSJZAXYDOKNW-NDRUTXPUSA-N
MW495.50 g/mol
LogP3.37
Rot. Bonds5

About 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71284935) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID71284935
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Name6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CC(NC)C[C@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O3.C2HF3O2/c1-3-13-10-19(22(27)28)21(26)24-20(13)14-4-6-18(7-5-14)25-11-15-8-17(23-2)9-16(15)12-25;3-2(4,5)1(6)7/h4-7,10,15-17,23H,3,8-9,11-12H2,1-2H3,(H,24,26)(H,27,28);(H,6,7)/t15-,16+,17?;
InChIKeyQZHSJZAXYDOKNW-NDRUTXPUSA-N
XLogP3.37
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71284935) is 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CC(NC)C[C@H]3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QZHSJZAXYDOKNW-NDRUTXPUSA-N. The full InChI is InChI=1S/C22H27N3O3.C2HF3O2/c1-3-13-10-19(22(27)28)21(26)24-20(13)14-4-6-18(7-5-14)25-11-15-8-17(23-2)9-16(15)12-25;3-2(4,5)1(6)7/h4-7,10,15-17,23H,3,8-9,11-12H2,1-2H3,(H,24,26)(H,27,28);(H,6,7)/t15-,16+,17?;.
What are the key properties of 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71284935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).