6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine

C26H29F2N5 — CID 171410211

IUPAC6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)c(N)n3)CC21
InChIInChI=1S/C26H29F2N5/c1-4-26(20-12-18(27)5-6-22(20)28)19-8-10-33(14-21(19)26)24-13-31-23(25(29)32-24)11-17-7-9-30-16(3)15(17)2/h5-7,9,12-13,19,21H,4,8,10-11,14H2,1-3H3,(H2,29,32)/t19?,21?,26-/m1/s1
InChIKeyCTKZXWKFZFLROW-YBFPRZSNSA-N
MW449.55 g/mol
LogP4.74
Rot. Bonds5

About 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine

6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine (PubChem CID 171410211) has the molecular formula C26H29F2N5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine
PubChem CID171410211
Molecular FormulaC26H29F2N5
Molecular Weight449.55 g/mol
Exact Mass449.24
IUPAC Name6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)c(N)n3)CC21
InChIInChI=1S/C26H29F2N5/c1-4-26(20-12-18(27)5-6-22(20)28)19-8-10-33(14-21(19)26)24-13-31-23(25(29)32-24)11-17-7-9-30-16(3)15(17)2/h5-7,9,12-13,19,21H,4,8,10-11,14H2,1-3H3,(H2,29,32)/t19?,21?,26-/m1/s1
InChIKeyCTKZXWKFZFLROW-YBFPRZSNSA-N
XLogP4.74
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine?
The IUPAC name of 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine (CID 171410211) is 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine.
What is the SMILES notation for 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine?
The canonical SMILES for 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine is CC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)c(N)n3)CC21.
What is the InChIKey of 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine?
The InChIKey is CTKZXWKFZFLROW-YBFPRZSNSA-N. The full InChI is InChI=1S/C26H29F2N5/c1-4-26(20-12-18(27)5-6-22(20)28)19-8-10-33(14-21(19)26)24-13-31-23(25(29)32-24)11-17-7-9-30-16(3)15(17)2/h5-7,9,12-13,19,21H,4,8,10-11,14H2,1-3H3,(H2,29,32)/t19?,21?,26-/m1/s1.
What are the key properties of 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine?
6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine has a molecular weight of 449.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 171410211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).