(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

C23H28FN3O4 — CID 163333649

IUPAC(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCC[C@@]1(C(=O)NCc2ccccc2F)C[C@@H]2CC[C@H]1N2C(=O)c1cccn1C.O=CO
InChIInChI=1S/C22H26FN3O2.CH2O2/c1-3-22(21(28)24-14-15-7-4-5-8-17(15)23)13-16-10-11-19(22)26(16)20(27)18-9-6-12-25(18)2;2-1-3/h4-9,12,16,19H,3,10-11,13-14H2,1-2H3,(H,24,28);1H,(H,2,3)/t16-,19+,22+;/m0./s1
InChIKeyMOCNADNFLFGMBH-GWPNCTAKSA-N
MW429.49 g/mol
LogP2.95
Rot. Bonds5

About (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (PubChem CID 163333649) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
PubChem CID163333649
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCC[C@@]1(C(=O)NCc2ccccc2F)C[C@@H]2CC[C@H]1N2C(=O)c1cccn1C.O=CO
InChIInChI=1S/C22H26FN3O2.CH2O2/c1-3-22(21(28)24-14-15-7-4-5-8-17(15)23)13-16-10-11-19(22)26(16)20(27)18-9-6-12-25(18)2;2-1-3/h4-9,12,16,19H,3,10-11,13-14H2,1-2H3,(H,24,28);1H,(H,2,3)/t16-,19+,22+;/m0./s1
InChIKeyMOCNADNFLFGMBH-GWPNCTAKSA-N
XLogP2.95
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid with MolForge

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Related Compounds

(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154564466
N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 10889774
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
(1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 171339727
1-[(2-fluorophenyl)methyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 128968627
(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154571655
(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170507167
N-[(2-fluorophenyl)methyl]-1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108975681
3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one
CID 166340831
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 131921487
2-[(2-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64818051
5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide
CID 154055245

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (CID 163333649) is (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is CC[C@@]1(C(=O)NCc2ccccc2F)C[C@@H]2CC[C@H]1N2C(=O)c1cccn1C.O=CO.
What is the InChIKey of (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The InChIKey is MOCNADNFLFGMBH-GWPNCTAKSA-N. The full InChI is InChI=1S/C22H26FN3O2.CH2O2/c1-3-22(21(28)24-14-15-7-4-5-8-17(15)23)13-16-10-11-19(22)26(16)20(27)18-9-6-12-25(18)2;2-1-3/h4-9,12,16,19H,3,10-11,13-14H2,1-2H3,(H,24,28);1H,(H,2,3)/t16-,19+,22+;/m0./s1.
What are the key properties of (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid has a molecular weight of 429.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is sourced from PubChem (CID 163333649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).