benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate

C17H14ClFN2O2 — CID 170462268

IUPACbenzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ncc(Cl)cc1F)OCc1ccccc1
InChIInChI=1S/C17H14ClFN2O2/c18-14-10-15(19)16(21-11-14)8-4-5-9-20-17(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,20,22)
InChIKeyDKKLCATXSIRCSZ-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.54
Rot. Bonds4

About benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462268) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462268
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Namebenzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ncc(Cl)cc1F)OCc1ccccc1
InChIInChI=1S/C17H14ClFN2O2/c18-14-10-15(19)16(21-11-14)8-4-5-9-20-17(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,20,22)
InChIKeyDKKLCATXSIRCSZ-UHFFFAOYSA-N
XLogP3.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
CID 170462946
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
CID 170462760
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate (CID 170462268) is benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ncc(Cl)cc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is DKKLCATXSIRCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c18-14-10-15(19)16(21-11-14)8-4-5-9-20-17(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,20,22).
What are the key properties of benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 332.76 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).