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

C26H28F2N4 — CID 171410149

IUPAC(7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)cn3)CC21
InChIInChI=1S/C26H28F2N4/c1-4-26(22-12-19(27)5-6-24(22)28)21-8-10-32(15-23(21)26)25-14-30-20(13-31-25)11-18-7-9-29-17(3)16(18)2/h5-7,9,12-14,21,23H,4,8,10-11,15H2,1-3H3/t21?,23?,26-/m1/s1
InChIKeyBMBLXCVFKOBURQ-GMLYINLCSA-N
MW434.53 g/mol
LogP5.16
Rot. Bonds5

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

(7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane (PubChem CID 171410149) has the molecular formula C26H28F2N4 and a molecular weight of 434.53 g/mol. Its IUPAC name is (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane
PubChem CID171410149
Molecular FormulaC26H28F2N4
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name(7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)cn3)CC21
InChIInChI=1S/C26H28F2N4/c1-4-26(22-12-19(27)5-6-24(22)28)21-8-10-32(15-23(21)26)25-14-30-20(13-31-25)11-18-7-9-29-17(3)16(18)2/h5-7,9,12-14,21,23H,4,8,10-11,15H2,1-3H3/t21?,23?,26-/m1/s1
InChIKeyBMBLXCVFKOBURQ-GMLYINLCSA-N
XLogP5.16
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
1-Pyridin-2-yl-4-[2-(4-pyridin-2-yl-cyclohex-3-enyl)-ethyl]-piperazine
CID 15079633
6-(3-piperazin-4-ium-1-ylphenyl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 72200762
3-(2,2-dipyridin-3-ylethyl)-N-methyl-N-pyridin-3-ylpyridin-2-amine
CID 16662313
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-pyridin-2-yl-piperazine
CID 21186138
2-[4-[[5-(4-Fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrazine
CID 21186148
1-(2,5-Difluorobenzyl)-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine
CID 24853329
cis-4-[4-(2,6-Difluorophenyl)cyclohexyl]-1-(2-pyridinyl)piperazine
CID 25156125
3-(4-Fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carbonitrile
CID 44419821
1-Methyl-4-(3-(piperidin-1-yl)-6-(pyridin-4-yl)pyrazin-2-yl)-1,4-diazepane
CID 46230080
Cyclohexyl-(6-piperazin-1-yl-4-trifluoromethyl[2,4'']bipyridinyl-2''-yl)amine
CID 46899904

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane (CID 171410149) is (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane is CC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(C)c4C)cn3)CC21.
What is the InChIKey of (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is BMBLXCVFKOBURQ-GMLYINLCSA-N. The full InChI is InChI=1S/C26H28F2N4/c1-4-26(22-12-19(27)5-6-24(22)28)21-8-10-32(15-23(21)26)25-14-30-20(13-31-25)11-18-7-9-29-17(3)16(18)2/h5-7,9,12-14,21,23H,4,8,10-11,15H2,1-3H3/t21?,23?,26-/m1/s1.
What are the key properties of (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane?
(7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 434.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,5-difluorophenyl)-3-[5-[(2,3-dimethyl-4-pyridinyl)methyl]pyrazin-2-yl]-7-ethyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 171410149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).