N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide

C17H16F3N5O2S — CID 123621326

IUPACN-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)NC2(C(F)(F)F)CCC2)cc1C(=O)Nc1ccnc(C#N)c1
InChIInChI=1S/C17H16F3N5O2S/c1-25-10-13(28(27)24-16(4-2-5-16)17(18,19)20)8-14(25)15(26)23-11-3-6-22-12(7-11)9-21/h3,6-8,10,24H,2,4-5H2,1H3,(H,22,23,26)
InChIKeyCYRZCJUWTIZQHS-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.64
Rot. Bonds5

About N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide

N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide (PubChem CID 123621326) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide
PubChem CID123621326
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC NameN-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)NC2(C(F)(F)F)CCC2)cc1C(=O)Nc1ccnc(C#N)c1
InChIInChI=1S/C17H16F3N5O2S/c1-25-10-13(28(27)24-16(4-2-5-16)17(18,19)20)8-14(25)15(26)23-11-3-6-22-12(7-11)9-21/h3,6-8,10,24H,2,4-5H2,1H3,(H,22,23,26)
InChIKeyCYRZCJUWTIZQHS-UHFFFAOYSA-N
XLogP2.64
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide?
The IUPAC name of N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide (CID 123621326) is N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide is Cn1cc(S(=O)NC2(C(F)(F)F)CCC2)cc1C(=O)Nc1ccnc(C#N)c1.
What is the InChIKey of N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide?
The InChIKey is CYRZCJUWTIZQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-25-10-13(28(27)24-16(4-2-5-16)17(18,19)20)8-14(25)15(26)23-11-3-6-22-12(7-11)9-21/h3,6-8,10,24H,2,4-5H2,1H3,(H,22,23,26).
What are the key properties of N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide?
N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-pyridinyl)-1-methyl-4-[1-(trifluoromethyl)cyclobutyl]sulfinamoylpyrrole-2-carboxamide is sourced from PubChem (CID 123621326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).