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

C22H18BrF2N5O — CID 59327487

IUPACN-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide
SMILESCC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncccc2Br)CC1
InChIInChI=1S/C22H18BrF2N5O/c1-13-7-9-30(21-15(23)4-3-8-26-21)12-14(13)18-10-28-19(11-27-18)29-22(31)20-16(24)5-2-6-17(20)25/h2-6,8,10-11H,7,9,12H2,1H3,(H,28,29,31)
InChIKeySKVGBQMPRYDPQX-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.85
Rot. Bonds4

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

N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide (PubChem CID 59327487) has the molecular formula C22H18BrF2N5O and a molecular weight of 486.32 g/mol. Its IUPAC name is N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide
PubChem CID59327487
Molecular FormulaC22H18BrF2N5O
Molecular Weight486.32 g/mol
Exact Mass485.07
IUPAC NameN-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide
SMILESCC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncccc2Br)CC1
InChIInChI=1S/C22H18BrF2N5O/c1-13-7-9-30(21-15(23)4-3-8-26-21)12-14(13)18-10-28-19(11-27-18)29-22(31)20-16(24)5-2-6-17(20)25/h2-6,8,10-11H,7,9,12H2,1H3,(H,28,29,31)
InChIKeySKVGBQMPRYDPQX-UHFFFAOYSA-N
XLogP4.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide (CID 59327487) is N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide is CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncccc2Br)CC1.
What is the InChIKey of N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide?
The InChIKey is SKVGBQMPRYDPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O/c1-13-7-9-30(21-15(23)4-3-8-26-21)12-14(13)18-10-28-19(11-27-18)29-22(31)20-16(24)5-2-6-17(20)25/h2-6,8,10-11H,7,9,12H2,1H3,(H,28,29,31).
What are the key properties of N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide?
N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide has a molecular weight of 486.32 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-bromo-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 59327487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).