methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate

C21H27F2N3O3 — CID 118429705

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C21H27F2N3O3/c1-13(2)11-21(3,24)12-29-17-6-5-14(9-16(17)19(22)23)15-7-8-25-18(10-15)26-20(27)28-4/h5-10,13,19H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1
InChIKeyFXQJMZONPDKEJC-NRFANRHFSA-N
MW407.46 g/mol
LogP5.01
Rot. Bonds8

About methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate (PubChem CID 118429705) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate
PubChem CID118429705
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C21H27F2N3O3/c1-13(2)11-21(3,24)12-29-17-6-5-14(9-16(17)19(22)23)15-7-8-25-18(10-15)26-20(27)28-4/h5-10,13,19H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1
InChIKeyFXQJMZONPDKEJC-NRFANRHFSA-N
XLogP5.01
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate (CID 118429705) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate?
The InChIKey is FXQJMZONPDKEJC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-13(2)11-21(3,24)12-29-17-6-5-14(9-16(17)19(22)23)15-7-8-25-18(10-15)26-20(27)28-4/h5-10,13,19H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate has a molecular weight of 407.46 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).