N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide

C16H17F2N5O3S2 — CID 10159707

IUPACN-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide
SMILESCCC(C)Sc1c(C#N)c(C(F)F)nn1-c1ccc(S(=O)(=O)NC(C)=O)cn1
InChIInChI=1S/C16H17F2N5O3S2/c1-4-9(2)27-16-12(7-19)14(15(17)18)21-23(16)13-6-5-11(8-20-13)28(25,26)22-10(3)24/h5-6,8-9,15H,4H2,1-3H3,(H,22,24)
InChIKeyJQCLTMBLUIMRNO-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.79
Rot. Bonds7

About N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide

N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide (PubChem CID 10159707) has the molecular formula C16H17F2N5O3S2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide.

Molecular Properties

Compound NameN-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide
PubChem CID10159707
Molecular FormulaC16H17F2N5O3S2
Molecular Weight429.47 g/mol
Exact Mass429.07
IUPAC NameN-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide
SMILESCCC(C)Sc1c(C#N)c(C(F)F)nn1-c1ccc(S(=O)(=O)NC(C)=O)cn1
InChIInChI=1S/C16H17F2N5O3S2/c1-4-9(2)27-16-12(7-19)14(15(17)18)21-23(16)13-6-5-11(8-20-13)28(25,26)22-10(3)24/h5-6,8-9,15H,4H2,1-3H3,(H,22,24)
InChIKeyJQCLTMBLUIMRNO-UHFFFAOYSA-N
XLogP2.79
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide?
The IUPAC name of N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide (CID 10159707) is N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide.
What is the SMILES notation for N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide?
The canonical SMILES for N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide is CCC(C)Sc1c(C#N)c(C(F)F)nn1-c1ccc(S(=O)(=O)NC(C)=O)cn1.
What is the InChIKey of N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide?
The InChIKey is JQCLTMBLUIMRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3S2/c1-4-9(2)27-16-12(7-19)14(15(17)18)21-23(16)13-6-5-11(8-20-13)28(25,26)22-10(3)24/h5-6,8-9,15H,4H2,1-3H3,(H,22,24).
What are the key properties of N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide?
N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide has a molecular weight of 429.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 10159707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).