methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate

C21H16BrFN2O3 — CID 55991772

IUPACmethyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(c2ccccc2)c2ccc(Br)cc2F)nc1
InChIInChI=1S/C21H16BrFN2O3/c1-28-21(27)14-7-10-18(24-12-14)20(26)25-19(13-5-3-2-4-6-13)16-9-8-15(22)11-17(16)23/h2-12,19H,1H3,(H,25,26)
InChIKeyTYWYJMNFCOXTCU-UHFFFAOYSA-N
MW443.27 g/mol
LogP4.29
Rot. Bonds5

About methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 55991772) has the molecular formula C21H16BrFN2O3 and a molecular weight of 443.27 g/mol. Its IUPAC name is methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate
PubChem CID55991772
Molecular FormulaC21H16BrFN2O3
Molecular Weight443.27 g/mol
Exact Mass442.03
IUPAC Namemethyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(c2ccccc2)c2ccc(Br)cc2F)nc1
InChIInChI=1S/C21H16BrFN2O3/c1-28-21(27)14-7-10-18(24-12-14)20(26)25-19(13-5-3-2-4-6-13)16-9-8-15(22)11-17(16)23/h2-12,19H,1H3,(H,25,26)
InChIKeyTYWYJMNFCOXTCU-UHFFFAOYSA-N
XLogP4.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(4-bromo-2-fluorophenyl)-phenylmethyl]-6-methylpyridine-3-carboxamide
CID 52688316
methyl 6-[[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]pyridine-3-carboxylate
CID 95234467
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119738549
methyl 6-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]pyridine-3-carboxylate
CID 32912046
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]furan-2-carboxamide
CID 55857773
2-(3-acetylphenoxy)-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]acetamide
CID 55990114
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
4-amino-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]pentanamide
CID 120560847
methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate
CID 90124881
methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate
CID 99864587
N-[3-[[(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 60523190
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide
CID 55857646

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate (CID 55991772) is methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NC(c2ccccc2)c2ccc(Br)cc2F)nc1.
What is the InChIKey of methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is TYWYJMNFCOXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3/c1-28-21(27)14-7-10-18(24-12-14)20(26)25-19(13-5-3-2-4-6-13)16-9-8-15(22)11-17(16)23/h2-12,19H,1H3,(H,25,26).
What are the key properties of methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 443.27 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 55991772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).