methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate

C21H25FN4O3 — CID 118429953

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c(F)cn1
InChIInChI=1S/C21H25FN4O3/c1-13(2)9-21(3,24)12-29-18-6-5-14(7-15(18)10-23)16-8-19(25-11-17(16)22)26-20(27)28-4/h5-8,11,13H,9,12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1
InChIKeyPBBUROCOOQIYJK-NRFANRHFSA-N
MW400.45 g/mol
LogP4.08
Rot. Bonds7

About methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate (PubChem CID 118429953) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate
PubChem CID118429953
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c(F)cn1
InChIInChI=1S/C21H25FN4O3/c1-13(2)9-21(3,24)12-29-18-6-5-14(7-15(18)10-23)16-8-19(25-11-17(16)22)26-20(27)28-4/h5-8,11,13H,9,12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1
InChIKeyPBBUROCOOQIYJK-NRFANRHFSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate (CID 118429953) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c(F)cn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate?
The InChIKey is PBBUROCOOQIYJK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-13(2)9-21(3,24)12-29-18-6-5-14(7-15(18)10-23)16-8-19(25-11-17(16)22)26-20(27)28-4/h5-8,11,13H,9,12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate has a molecular weight of 400.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-5-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 118429953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).