6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

C22H20F4N4O2S — CID 118195298

IUPAC6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESCCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C22H20F4N4O2S/c1-2-30(7-8-31)20-19(14-9-16(23)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(24,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32)
InChIKeyBIZUQUUVJGCMGX-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.97
Rot. Bonds8

About 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 118195298) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
PubChem CID118195298
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESCCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C22H20F4N4O2S/c1-2-30(7-8-31)20-19(14-9-16(23)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(24,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32)
InChIKeyBIZUQUUVJGCMGX-UHFFFAOYSA-N
XLogP4.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (CID 118195298) is 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is CCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1.
What is the InChIKey of 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The InChIKey is BIZUQUUVJGCMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-2-30(7-8-31)20-19(14-9-16(23)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(24,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32).
What are the key properties of 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).