benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C18H18FN3O4 — CID 171888391

IUPACbenzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ncc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C18H18FN3O4/c19-14-8-13(10-22-15(14)9-20)17(24)16(23)6-7-21-18(25)26-11-12-4-2-1-3-5-12/h1-5,8,10,16-17,23-24H,6-7,11H2,(H,21,25)
InChIKeyFADMAXGDBQZSJZ-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.80
Rot. Bonds7

About benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888391) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888391
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Namebenzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ncc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C18H18FN3O4/c19-14-8-13(10-22-15(14)9-20)17(24)16(23)6-7-21-18(25)26-11-12-4-2-1-3-5-12/h1-5,8,10,16-17,23-24H,6-7,11H2,(H,21,25)
InChIKeyFADMAXGDBQZSJZ-UHFFFAOYSA-N
XLogP1.80
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888535
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171888391) is benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is N#Cc1ncc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is FADMAXGDBQZSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-14-8-13(10-22-15(14)9-20)17(24)16(23)6-7-21-18(25)26-11-12-4-2-1-3-5-12/h1-5,8,10,16-17,23-24H,6-7,11H2,(H,21,25).
What are the key properties of benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 359.36 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).