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

C28H31F2N5 — CID 171410083

IUPAC3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C5CC5)c4C)c(N)n3)CC21
InChIInChI=1S/C28H31F2N5/c1-3-28(21-13-19(29)6-7-23(21)30)20-9-11-35(15-22(20)28)25-14-33-24(27(31)34-25)12-18-8-10-32-26(16(18)2)17-4-5-17/h6-8,10,13-14,17,20,22H,3-5,9,11-12,15H2,1-2H3,(H2,31,34)/t20?,22?,28-/m1/s1
InChIKeyZKWGXKMVEWEIBG-BLHVWRTFSA-N
MW475.59 g/mol
LogP5.31
Rot. Bonds6

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

3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine (PubChem CID 171410083) has the molecular formula C28H31F2N5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
PubChem CID171410083
Molecular FormulaC28H31F2N5
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C5CC5)c4C)c(N)n3)CC21
InChIInChI=1S/C28H31F2N5/c1-3-28(21-13-19(29)6-7-23(21)30)20-9-11-35(15-22(20)28)25-14-33-24(27(31)34-25)12-18-8-10-32-26(16(18)2)17-4-5-17/h6-8,10,13-14,17,20,22H,3-5,9,11-12,15H2,1-2H3,(H2,31,34)/t20?,22?,28-/m1/s1
InChIKeyZKWGXKMVEWEIBG-BLHVWRTFSA-N
XLogP5.31
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine (CID 171410083) is 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine is CC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C5CC5)c4C)c(N)n3)CC21.
What is the InChIKey of 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The InChIKey is ZKWGXKMVEWEIBG-BLHVWRTFSA-N. The full InChI is InChI=1S/C28H31F2N5/c1-3-28(21-13-19(29)6-7-23(21)30)20-9-11-35(15-22(20)28)25-14-33-24(27(31)34-25)12-18-8-10-32-26(16(18)2)17-4-5-17/h6-8,10,13-14,17,20,22H,3-5,9,11-12,15H2,1-2H3,(H2,31,34)/t20?,22?,28-/m1/s1.
What are the key properties of 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine has a molecular weight of 475.59 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine is sourced from PubChem (CID 171410083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).