2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C23H23F3N4O3S — CID 176710054

IUPAC2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCCCC(F)(COC(F)F)Oc1ccc(-c2c(C#N)c(N)nc(SCC3COC3)c2C#N)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-2-7-23(26,13-32-22(24)25)33-16-5-3-15(4-6-16)19-17(8-27)20(29)30-21(18(19)9-28)34-12-14-10-31-11-14/h3-6,14,22H,2,7,10-13H2,1H3,(H2,29,30)
InChIKeyZWIWWSLMJSVZCU-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.90
Rot. Bonds11

About 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176710054) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176710054
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCCCC(F)(COC(F)F)Oc1ccc(-c2c(C#N)c(N)nc(SCC3COC3)c2C#N)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-2-7-23(26,13-32-22(24)25)33-16-5-3-15(4-6-16)19-17(8-27)20(29)30-21(18(19)9-28)34-12-14-10-31-11-14/h3-6,14,22H,2,7,10-13H2,1H3,(H2,29,30)
InChIKeyZWIWWSLMJSVZCU-UHFFFAOYSA-N
XLogP4.90
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709968
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-(4-hydroxyoxolan-3-yl)oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844662
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844663
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 176709687
4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709690
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710072
2-(3-fluoroazetidin-1-yl)-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709574
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 169433958
2-(ethylamino)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709629
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176710054) is 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is CCCC(F)(COC(F)F)Oc1ccc(-c2c(C#N)c(N)nc(SCC3COC3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is ZWIWWSLMJSVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-2-7-23(26,13-32-22(24)25)33-16-5-3-15(4-6-16)19-17(8-27)20(29)30-21(18(19)9-28)34-12-14-10-31-11-14/h3-6,14,22H,2,7,10-13H2,1H3,(H2,29,30).
What are the key properties of 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 492.52 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).