phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate

C19H16F2N2O2 — CID 176654544

IUPACphenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate
SMILESCC(F)(F)c1ncc(NC(=O)Oc2ccccc2)cc1C#CC1CC1
InChIInChI=1S/C19H16F2N2O2/c1-19(20,21)17-14(10-9-13-7-8-13)11-15(12-22-17)23-18(24)25-16-5-3-2-4-6-16/h2-6,11-13H,7-8H2,1H3,(H,23,24)
InChIKeyZDNVIZNJATYUQF-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.57
Rot. Bonds3

About phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate

phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate (PubChem CID 176654544) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate
PubChem CID176654544
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namephenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate
SMILESCC(F)(F)c1ncc(NC(=O)Oc2ccccc2)cc1C#CC1CC1
InChIInChI=1S/C19H16F2N2O2/c1-19(20,21)17-14(10-9-13-7-8-13)11-15(12-22-17)23-18(24)25-16-5-3-2-4-6-16/h2-6,11-13H,7-8H2,1H3,(H,23,24)
InChIKeyZDNVIZNJATYUQF-UHFFFAOYSA-N
XLogP4.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate
CID 172555143
phenyl N-(5-chloro-6-cyclopropyl-3-pyridinyl)carbamate
CID 155202112
phenyl N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]carbamate
CID 155201986
phenyl N-(6-fluoro-3-pyridinyl)carbamate
CID 59313675
phenyl N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 146178030
phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate
CID 129311857
phenyl N-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]carbamate
CID 66876524
phenyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate
CID 169322862
phenyl N-[6-[1-[tert-butyl(dimethyl)silyl]oxy-2,2,2-trifluoroethyl]-3-pyridinyl]carbamate
CID 169322761
phenyl N-(2-tert-butyl-6-methyl-4-pyridinyl)carbamate
CID 169322759
phenyl N-(6-nitro-3-pyridinyl)carbamate
CID 141417930
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate (CID 176654544) is phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate is CC(F)(F)c1ncc(NC(=O)Oc2ccccc2)cc1C#CC1CC1.
What is the InChIKey of phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate?
The InChIKey is ZDNVIZNJATYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-19(20,21)17-14(10-9-13-7-8-13)11-15(12-22-17)23-18(24)25-16-5-3-2-4-6-16/h2-6,11-13H,7-8H2,1H3,(H,23,24).
What are the key properties of phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate?
phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate has a molecular weight of 342.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 176654544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).