(7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane

C26H29FN4 — CID 171410031

IUPAC(7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESCC[C@]1(c2ccccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)cn3)CC21
InChIInChI=1S/C26H29FN4/c1-4-26(22-7-5-6-8-24(22)27)21-10-12-31(16-23(21)26)25-15-29-20(14-30-25)13-19-9-11-28-18(3)17(19)2/h5-9,11,14-15,21,23H,4,10,12-13,16H2,1-3H3/t21?,23?,26-/m1/s1
InChIKeyKYBHGZCWVHTWNJ-GMLYINLCSA-N
MW416.54 g/mol
LogP5.02
Rot. Bonds5

About (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane

(7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 171410031) has the molecular formula C26H29FN4 and a molecular weight of 416.54 g/mol. Its IUPAC name is (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane
PubChem CID171410031
Molecular FormulaC26H29FN4
Molecular Weight416.54 g/mol
Exact Mass416.24
IUPAC Name(7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESCC[C@]1(c2ccccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)cn3)CC21
InChIInChI=1S/C26H29FN4/c1-4-26(22-7-5-6-8-24(22)27)21-10-12-31(16-23(21)26)25-15-29-20(14-30-25)13-19-9-11-28-18(3)17(19)2/h5-9,11,14-15,21,23H,4,10,12-13,16H2,1-3H3/t21?,23?,26-/m1/s1
InChIKeyKYBHGZCWVHTWNJ-GMLYINLCSA-N
XLogP5.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane 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 (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane (CID 171410031) is (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane is CC[C@]1(c2ccccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)cn3)CC21.
What is the InChIKey of (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is KYBHGZCWVHTWNJ-GMLYINLCSA-N. The full InChI is InChI=1S/C26H29FN4/c1-4-26(22-7-5-6-8-24(22)27)21-10-12-31(16-23(21)26)25-15-29-20(14-30-25)13-19-9-11-28-18(3)17(19)2/h5-9,11,14-15,21,23H,4,10,12-13,16H2,1-3H3/t21?,23?,26-/m1/s1.
What are the key properties of (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
(7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 416.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 171410031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).