N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C20H18F3N5O3S — CID 50942312

IUPACN-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O3S/c1-12(27-32(29,30)17-11-28(2)26-18(17)20(21,22)23)14-4-6-15(7-5-14)16-8-13(9-24)10-25-19(16)31-3/h4-8,10-12,27H,1-3H3/t12-/m1/s1
InChIKeyQSPPOHUPKZMCQN-GFCCVEGCSA-N
MW465.46 g/mol
LogP3.42
Rot. Bonds6

About N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 50942312) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID50942312
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC NameN-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O3S/c1-12(27-32(29,30)17-11-28(2)26-18(17)20(21,22)23)14-4-6-15(7-5-14)16-8-13(9-24)10-25-19(16)31-3/h4-8,10-12,27H,1-3H3/t12-/m1/s1
InChIKeyQSPPOHUPKZMCQN-GFCCVEGCSA-N
XLogP3.42
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 72718542
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CID 71797594
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CID 21091054
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CID 21091119
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CID 21091126
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CID 24768973

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 50942312) is N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is QSPPOHUPKZMCQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-12(27-32(29,30)17-11-28(2)26-18(17)20(21,22)23)14-4-6-15(7-5-14)16-8-13(9-24)10-25-19(16)31-3/h4-8,10-12,27H,1-3H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 465.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(5-cyano-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 50942312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).