2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide

C20H20F3N5O2S — CID 171789656

IUPAC2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide
SMILESCCCc1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O=S
InChIInChI=1S/C20H20F3N5O.OS/c1-5-6-12-7-13(29-19(2,3)11-24)9-26-17(12)18-27-14-8-16(20(21,22)23)25-10-15(14)28(18)4;1-2/h7-10H,5-6H2,1-4H3;
InChIKeyDIKDWNAPULLSKH-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.35
Rot. Bonds5

About 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide

2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide (PubChem CID 171789656) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide.

Molecular Properties

Compound Name2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide
PubChem CID171789656
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide
SMILESCCCc1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O=S
InChIInChI=1S/C20H20F3N5O.OS/c1-5-6-12-7-13(29-19(2,3)11-24)9-26-17(12)18-27-14-8-16(20(21,22)23)25-10-15(14)28(18)4;1-2/h7-10H,5-6H2,1-4H3;
InChIKeyDIKDWNAPULLSKH-UHFFFAOYSA-N
XLogP4.35
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide?
The IUPAC name of 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide (CID 171789656) is 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide.
What is the SMILES notation for 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide?
The canonical SMILES for 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide is CCCc1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.O=S.
What is the InChIKey of 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide?
The InChIKey is DIKDWNAPULLSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O.OS/c1-5-6-12-7-13(29-19(2,3)11-24)9-26-17(12)18-27-14-8-16(20(21,22)23)25-10-15(14)28(18)4;1-2/h7-10H,5-6H2,1-4H3;.
What are the key properties of 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide?
2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide has a molecular weight of 451.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide is sourced from PubChem (CID 171789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).