(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C22H27FN4O — CID 154571655

IUPAC(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCc2cnc(C)cn2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O/c1-3-22(21(28)26-13-18-12-24-15(2)11-25-18)10-19-8-9-20(22)27(19)14-16-4-6-17(23)7-5-16/h4-7,11-12,19-20H,3,8-10,13-14H2,1-2H3,(H,26,28)/t19-,20+,22+/m0/s1
InChIKeyAOUMKQXUZQWISS-TUNNFDKTSA-N
MW382.48 g/mol
LogP3.37
Rot. Bonds6

About (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154571655) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154571655
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCc2cnc(C)cn2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O/c1-3-22(21(28)26-13-18-12-24-15(2)11-25-18)10-19-8-9-20(22)27(19)14-16-4-6-17(23)7-5-16/h4-7,11-12,19-20H,3,8-10,13-14H2,1-2H3,(H,26,28)/t19-,20+,22+/m0/s1
InChIKeyAOUMKQXUZQWISS-TUNNFDKTSA-N
XLogP3.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@]1(C(=O)NCc2cnc(C)cn2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AOUMKQXUZQWISS-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-3-22(21(28)26-13-18-12-24-15(2)11-25-18)10-19-8-9-20(22)27(19)14-16-4-6-17(23)7-5-16/h4-7,11-12,19-20H,3,8-10,13-14H2,1-2H3,(H,26,28)/t19-,20+,22+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154571655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).