2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C21H17F3N4O2S — CID 23150986

IUPAC2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H17F3N4O2S/c1-13(29)27-18-11-14(8-10-25-18)12-31-20-17(3-2-9-26-20)19(30)28-16-6-4-15(5-7-16)21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H,25,27,29)
InChIKeyPAIAKDDLLMKLPE-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.00
Rot. Bonds6

About 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 23150986) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID23150986
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H17F3N4O2S/c1-13(29)27-18-11-14(8-10-25-18)12-31-20-17(3-2-9-26-20)19(30)28-16-6-4-15(5-7-16)21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H,25,27,29)
InChIKeyPAIAKDDLLMKLPE-UHFFFAOYSA-N
XLogP5.00
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59208340
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CID 463558
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CID 75201717
CID 75201717
CID 155517004
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CID 155546008
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CID 18106906
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CID 2463732
CID 2463732

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 23150986) is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PAIAKDDLLMKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-13(29)27-18-11-14(8-10-25-18)12-31-20-17(3-2-9-26-20)19(30)28-16-6-4-15(5-7-16)21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H,25,27,29).
What are the key properties of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23150986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).