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

C21H17F3N4O3S — CID 11167126

IUPAC2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H17F3N4O3S/c1-13(29)27-18-11-14(8-10-25-18)12-32-20-17(3-2-9-26-20)19(30)28-15-4-6-16(7-5-15)31-21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H,25,27,29)
InChIKeyICMBEICBXCICCM-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.88
Rot. Bonds7

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

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 11167126) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID11167126
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H17F3N4O3S/c1-13(29)27-18-11-14(8-10-25-18)12-32-20-17(3-2-9-26-20)19(30)28-15-4-6-16(7-5-15)31-21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H,25,27,29)
InChIKeyICMBEICBXCICCM-UHFFFAOYSA-N
XLogP4.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 11167126) is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is ICMBEICBXCICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-13(29)27-18-11-14(8-10-25-18)12-32-20-17(3-2-9-26-20)19(30)28-15-4-6-16(7-5-15)31-21(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-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11167126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).