3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H24Br2F4N4O — CID 170173269

IUPAC3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CCN(c2cncc(Br)c2)C1.Fc1cncc(Br)c1
InChIInChI=1S/C24H21BrF3N3O.C5H3BrFN/c1-15-5-6-16(23(32)30-20-4-2-3-18(10-20)24(26,27)28)9-22(15)17-7-8-31(14-17)21-11-19(25)12-29-13-21;6-4-1-5(7)3-8-2-4/h2-6,9-13,17H,7-8,14H2,1H3,(H,30,32);1-3H
InChIKeyWPLSKGKJCCDABL-UHFFFAOYSA-N
MW680.34 g/mol
LogP8.40
Rot. Bonds4

About 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 170173269) has the molecular formula C29H24Br2F4N4O and a molecular weight of 680.34 g/mol. Its IUPAC name is 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID170173269
Molecular FormulaC29H24Br2F4N4O
Molecular Weight680.34 g/mol
Exact Mass678.03
IUPAC Name3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CCN(c2cncc(Br)c2)C1.Fc1cncc(Br)c1
InChIInChI=1S/C24H21BrF3N3O.C5H3BrFN/c1-15-5-6-16(23(32)30-20-4-2-3-18(10-20)24(26,27)28)9-22(15)17-7-8-31(14-17)21-11-19(25)12-29-13-21;6-4-1-5(7)3-8-2-4/h2-6,9-13,17H,7-8,14H2,1H3,(H,30,32);1-3H
InChIKeyWPLSKGKJCCDABL-UHFFFAOYSA-N
XLogP8.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.34
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 170173269) is 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CCN(c2cncc(Br)c2)C1.Fc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WPLSKGKJCCDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N3O.C5H3BrFN/c1-15-5-6-16(23(32)30-20-4-2-3-18(10-20)24(26,27)28)9-22(15)17-7-8-31(14-17)21-11-19(25)12-29-13-21;6-4-1-5(7)3-8-2-4/h2-6,9-13,17H,7-8,14H2,1H3,(H,30,32);1-3H.
What are the key properties of 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 680.34 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170173269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).