2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide

C17H18BrFN4O2 — CID 75452923

IUPAC2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide
SMILESCN(C)c1cccc(NC(=O)CCNC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C17H18BrFN4O2/c1-23(2)15-5-3-4-14(21-15)22-16(24)8-9-20-17(25)12-10-11(19)6-7-13(12)18/h3-7,10H,8-9H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeyBWAHMPAQQQRSTL-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.81
Rot. Bonds6

About 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide

2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide (PubChem CID 75452923) has the molecular formula C17H18BrFN4O2 and a molecular weight of 409.26 g/mol. Its IUPAC name is 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide
PubChem CID75452923
Molecular FormulaC17H18BrFN4O2
Molecular Weight409.26 g/mol
Exact Mass408.06
IUPAC Name2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide
SMILESCN(C)c1cccc(NC(=O)CCNC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C17H18BrFN4O2/c1-23(2)15-5-3-4-14(21-15)22-16(24)8-9-20-17(25)12-10-11(19)6-7-13(12)18/h3-7,10H,8-9H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeyBWAHMPAQQQRSTL-UHFFFAOYSA-N
XLogP2.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
2-bromo-N-(6-bromo-2-pyridinyl)-5-fluorobenzamide
CID 43520358
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
N-[6-(dimethylamino)-2-pyridinyl]-3,3,3-trifluoropropanamide
CID 75519408
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 119583493
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
CID 119191093
2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide
CID 55792738
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
2-bromo-N-[3-(diethylamino)propyl]-5-fluorobenzamide
CID 24694683

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide (CID 75452923) is 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide is CN(C)c1cccc(NC(=O)CCNC(=O)c2cc(F)ccc2Br)n1.
What is the InChIKey of 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide?
The InChIKey is BWAHMPAQQQRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O2/c1-23(2)15-5-3-4-14(21-15)22-16(24)8-9-20-17(25)12-10-11(19)6-7-13(12)18/h3-7,10H,8-9H2,1-2H3,(H,20,25)(H,21,22,24).
What are the key properties of 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide?
2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide has a molecular weight of 409.26 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[[6-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]-5-fluorobenzamide is sourced from PubChem (CID 75452923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).