[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate

C21H25FN4O3 — CID 175073241

IUPAC[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c1F
InChIInChI=1S/C21H25FN4O3/c1-13(2)10-21(3,24)12-28-17-6-5-14(9-15(17)11-23)16-7-8-26-19(18(16)22)29-20(27)25-4/h5-9,13H,10,12,24H2,1-4H3,(H,25,27)/t21-/m0/s1
InChIKeySZBYSIVTMLYKHV-NRFANRHFSA-N
MW400.45 g/mol
LogP3.62
Rot. Bonds7

About [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate (PubChem CID 175073241) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
PubChem CID175073241
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c1F
InChIInChI=1S/C21H25FN4O3/c1-13(2)10-21(3,24)12-28-17-6-5-14(9-15(17)11-23)16-7-8-26-19(18(16)22)29-20(27)25-4/h5-9,13H,10,12,24H2,1-4H3,(H,25,27)/t21-/m0/s1
InChIKeySZBYSIVTMLYKHV-NRFANRHFSA-N
XLogP3.62
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate 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
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
CID 175068485
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
CID 158460179
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
CID 137459390
[4-[2-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-5-yl]-2-pyridinyl] N-methylcarbamate
CID 175073493
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)benzonitrile
CID 135284560
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
2-(2-amino-2,4-dimethylpentoxy)-5-(2-cyclopropylimidazo[1,2-b]pyridazin-8-yl)benzonitrile
CID 135390354
methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate
CID 145286393

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate?
The IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate (CID 175073241) is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate.
What is the SMILES notation for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate?
The canonical SMILES for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate is CNC(=O)Oc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c1F.
What is the InChIKey of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate?
The InChIKey is SZBYSIVTMLYKHV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-13(2)10-21(3,24)12-28-17-6-5-14(9-15(17)11-23)16-7-8-26-19(18(16)22)29-20(27)25-4/h5-9,13H,10,12,24H2,1-4H3,(H,25,27)/t21-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate?
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate has a molecular weight of 400.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate is sourced from PubChem (CID 175073241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).