methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate

C21H24FN3O3 — CID 145286393

IUPACmethyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1nccc(-c2ccc(OC[C@H](C)CC(C)C)c(C#N)c2)c1F
InChIInChI=1S/C21H24FN3O3/c1-13(2)9-14(3)12-28-18-6-5-15(10-16(18)11-23)17-7-8-24-20(19(17)22)25-21(26)27-4/h5-8,10,13-14H,9,12H2,1-4H3,(H,24,25,26)/t14-/m1/s1
InChIKeyYBEHTPCBSYJKNB-CQSZACIVSA-N
MW385.44 g/mol
LogP5.00
Rot. Bonds7

About methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate

methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate (PubChem CID 145286393) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate
PubChem CID145286393
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1nccc(-c2ccc(OC[C@H](C)CC(C)C)c(C#N)c2)c1F
InChIInChI=1S/C21H24FN3O3/c1-13(2)9-14(3)12-28-18-6-5-15(10-16(18)11-23)17-7-8-24-20(19(17)22)25-21(26)27-4/h5-8,10,13-14H,9,12H2,1-4H3,(H,24,25,26)/t14-/m1/s1
InChIKeyYBEHTPCBSYJKNB-CQSZACIVSA-N
XLogP5.00
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate;methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl]carbamate
CID 162012979
2-(2,4-dimethylpentoxy)-5-(2,3-dimethylpyrido[2,3-b]pyrazin-8-yl)benzonitrile
CID 145286204
5-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(2,4-dimethylpentoxy)benzonitrile
CID 145286192
2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile
CID 146207844
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
CID 175073241
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
methyl N-[7-cyano-8-(2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 123493112
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
CID 145286318
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
CID 118420229
ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
CID 145286356

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate (CID 145286393) is methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate is COC(=O)Nc1nccc(-c2ccc(OC[C@H](C)CC(C)C)c(C#N)c2)c1F.
What is the InChIKey of methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate?
The InChIKey is YBEHTPCBSYJKNB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-13(2)9-14(3)12-28-18-6-5-15(10-16(18)11-23)17-7-8-24-20(19(17)22)25-21(26)27-4/h5-8,10,13-14H,9,12H2,1-4H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate?
methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate has a molecular weight of 385.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 145286393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).