[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid

C20H22F2N4O3 — CID 118419890

IUPAC[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N)NC(=O)O
InChIInChI=1S/C20H22F2N4O3/c1-12(2)8-20(3,26-19(27)28)11-29-18-14(9-23)6-15(10-25-18)13-4-5-24-16(7-13)17(21)22/h4-7,10,12,17,26H,8,11H2,1-3H3,(H,27,28)
InChIKeyIQFBMBWHSSNPPH-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.40
Rot. Bonds8

About [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 118419890) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID118419890
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N)NC(=O)O
InChIInChI=1S/C20H22F2N4O3/c1-12(2)8-20(3,26-19(27)28)11-29-18-14(9-23)6-15(10-25-18)13-4-5-24-16(7-13)17(21)22/h4-7,10,12,17,26H,8,11H2,1-3H3,(H,27,28)
InChIKeyIQFBMBWHSSNPPH-UHFFFAOYSA-N
XLogP4.40
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid with MolForge

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Related Compounds

[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420236
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
[1-[[5-(5,7-difluoroquinolin-4-yl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420420
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
(4S)-5-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 135282104
[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 154466778
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763
methyl N-[4-[6-[(2R)-2-amino-2,4-dimethylpentoxy]-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 129292479
1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine
CID 171612431

Frequently Asked Questions

What is the IUPAC name of [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 118419890) is [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N)NC(=O)O.
What is the InChIKey of [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is IQFBMBWHSSNPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-12(2)8-20(3,26-19(27)28)11-29-18-14(9-23)6-15(10-25-18)13-4-5-24-16(7-13)17(21)22/h4-7,10,12,17,26H,8,11H2,1-3H3,(H,27,28).
What are the key properties of [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 404.42 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118419890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).