6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid

C28H31F4N3O4 — CID 134400222

IUPAC6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid
SMILESCC1(C(F)(F)F)CC=CC=C1C(N)=C(COC1CC2CN(c3ncc(C(=O)O)cc3F)C[C@@H]2C1)C(=O)C1CC1
InChIInChI=1S/C28H31F4N3O4/c1-27(28(30,31)32)7-3-2-4-21(27)23(33)20(24(36)15-5-6-15)14-39-19-8-17-12-35(13-18(17)9-19)25-22(29)10-16(11-34-25)26(37)38/h2-4,10-11,15,17-19H,5-9,12-14,33H2,1H3,(H,37,38)/t17-,18?,19?,27?/m0/s1
InChIKeyITXAHXOXXCNJSJ-JFDIOXOPSA-N
MW549.57 g/mol
LogP4.80
Rot. Bonds8

About 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid

6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 134400222) has the molecular formula C28H31F4N3O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid
PubChem CID134400222
Molecular FormulaC28H31F4N3O4
Molecular Weight549.57 g/mol
Exact Mass549.23
IUPAC Name6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid
SMILESCC1(C(F)(F)F)CC=CC=C1C(N)=C(COC1CC2CN(c3ncc(C(=O)O)cc3F)C[C@@H]2C1)C(=O)C1CC1
InChIInChI=1S/C28H31F4N3O4/c1-27(28(30,31)32)7-3-2-4-21(27)23(33)20(24(36)15-5-6-15)14-39-19-8-17-12-35(13-18(17)9-19)25-22(29)10-16(11-34-25)26(37)38/h2-4,10-11,15,17-19H,5-9,12-14,33H2,1H3,(H,37,38)/t17-,18?,19?,27?/m0/s1
InChIKeyITXAHXOXXCNJSJ-JFDIOXOPSA-N
XLogP4.80
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid (CID 134400222) is 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid is CC1(C(F)(F)F)CC=CC=C1C(N)=C(COC1CC2CN(c3ncc(C(=O)O)cc3F)C[C@@H]2C1)C(=O)C1CC1.
What is the InChIKey of 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is ITXAHXOXXCNJSJ-JFDIOXOPSA-N. The full InChI is InChI=1S/C28H31F4N3O4/c1-27(28(30,31)32)7-3-2-4-21(27)23(33)20(24(36)15-5-6-15)14-39-19-8-17-12-35(13-18(17)9-19)25-22(29)10-16(11-34-25)26(37)38/h2-4,10-11,15,17-19H,5-9,12-14,33H2,1H3,(H,37,38)/t17-,18?,19?,27?/m0/s1.
What are the key properties of 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid?
6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR)-5-[3-amino-2-(cyclopropanecarbonyl)-3-[6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-2-enoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 134400222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).