4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide

C22H17BrF3N5O — CID 45275036

IUPAC4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
SMILESCC1=C(c2cnc(NC(=O)c3c(F)cc(Br)cc3F)cn2)CN(c2ncccc2F)CC1
InChIInChI=1S/C22H17BrF3N5O/c1-12-4-6-31(21-15(24)3-2-5-27-21)11-14(12)18-9-29-19(10-28-18)30-22(32)20-16(25)7-13(23)8-17(20)26/h2-3,5,7-10H,4,6,11H2,1H3,(H,29,30,32)
InChIKeyLQYDEEDGSGJBEZ-UHFFFAOYSA-N
MW504.31 g/mol
LogP4.99
Rot. Bonds4

About 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide

4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide (PubChem CID 45275036) has the molecular formula C22H17BrF3N5O and a molecular weight of 504.31 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
PubChem CID45275036
Molecular FormulaC22H17BrF3N5O
Molecular Weight504.31 g/mol
Exact Mass503.06
IUPAC Name4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
SMILESCC1=C(c2cnc(NC(=O)c3c(F)cc(Br)cc3F)cn2)CN(c2ncccc2F)CC1
InChIInChI=1S/C22H17BrF3N5O/c1-12-4-6-31(21-15(24)3-2-5-27-21)11-14(12)18-9-29-19(10-28-18)30-22(32)20-16(25)7-13(23)8-17(20)26/h2-3,5,7-10H,4,6,11H2,1H3,(H,29,30,32)
InChIKeyLQYDEEDGSGJBEZ-UHFFFAOYSA-N
XLogP4.99
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.31
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[2-(4-Bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
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4-methyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
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N-(2-aminophenyl)-4-((6-(pyridin-3-yl)pyrazin-2-ylamino)methyl)benzamide
CID 11603622
4-(3,5-difluorophenyl)-N-(6-methylpyridin-2-yl)picolinamide
CID 16730836
N-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-4-pyridin-2-ylbenzamide
CID 71292333
N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-pyridin-2-ylbenzamide
CID 71292345
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71711914
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 71712055
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 89761255
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(3-fluoro-4-(2-methylpyridin-4-yl)phenyl)acetamide
CID 58447773
2-(3-fluoro-4-(2-fluoropyridin-4-yl)phenyl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide?
The IUPAC name of 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide (CID 45275036) is 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide?
The canonical SMILES for 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide is CC1=C(c2cnc(NC(=O)c3c(F)cc(Br)cc3F)cn2)CN(c2ncccc2F)CC1.
What is the InChIKey of 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide?
The InChIKey is LQYDEEDGSGJBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5O/c1-12-4-6-31(21-15(24)3-2-5-27-21)11-14(12)18-9-29-19(10-28-18)30-22(32)20-16(25)7-13(23)8-17(20)26/h2-3,5,7-10H,4,6,11H2,1H3,(H,29,30,32).
What are the key properties of 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide?
4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide has a molecular weight of 504.31 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-[5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide is sourced from PubChem (CID 45275036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).