propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate

C21H25BrFNO2 — CID 91058230

IUPACpropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate
SMILESCC(C)CCc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C21H25BrFNO2/c1-13(2)5-10-18-19(22)16(11-15-6-8-17(23)9-7-15)12-24-20(18)21(25)26-14(3)4/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyXUDRUQCQQHRCFW-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.73
Rot. Bonds7

About propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate

propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate (PubChem CID 91058230) has the molecular formula C21H25BrFNO2 and a molecular weight of 422.34 g/mol. Its IUPAC name is propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate
PubChem CID91058230
Molecular FormulaC21H25BrFNO2
Molecular Weight422.34 g/mol
Exact Mass421.11
IUPAC Namepropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate
SMILESCC(C)CCc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C21H25BrFNO2/c1-13(2)5-10-18-19(22)16(11-15-6-8-17(23)9-7-15)12-24-20(18)21(25)26-14(3)4/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyXUDRUQCQQHRCFW-UHFFFAOYSA-N
XLogP5.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate
CID 59158439
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CID 70930011
propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
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CID 59158527
ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
CID 143931754
propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
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CID 59158520
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CID 139715395
propan-2-yl 5-bromo-3-hydroxypyridine-2-carboxylate
CID 133062597
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate (CID 91058230) is propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate is CC(C)CCc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.
What is the InChIKey of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate?
The InChIKey is XUDRUQCQQHRCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFNO2/c1-13(2)5-10-18-19(22)16(11-15-6-8-17(23)9-7-15)12-24-20(18)21(25)26-14(3)4/h6-9,12-14H,5,10-11H2,1-4H3.
What are the key properties of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate?
propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate has a molecular weight of 422.34 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate is sourced from PubChem (CID 91058230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).