5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H18F3N5O3 — CID 118195216

IUPAC5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncc(C#N)c1
InChIInChI=1S/C22H18F3N5O3/c1-30(6-7-31)20-19(15-8-14(10-26)11-27-12-15)9-16(13-28-20)21(32)29-17-2-4-18(5-3-17)33-22(23,24)25/h2-5,8-9,11-13,31H,6-7H2,1H3,(H,29,32)
InChIKeyPTBLBXOMKKORLF-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.59
Rot. Bonds7

About 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195216) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195216
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncc(C#N)c1
InChIInChI=1S/C22H18F3N5O3/c1-30(6-7-31)20-19(15-8-14(10-26)11-27-12-15)9-16(13-28-20)21(32)29-17-2-4-18(5-3-17)33-22(23,24)25/h2-5,8-9,11-13,31H,6-7H2,1H3,(H,29,32)
InChIKeyPTBLBXOMKKORLF-UHFFFAOYSA-N
XLogP3.59
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195216) is 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncc(C#N)c1.
What is the InChIKey of 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is PTBLBXOMKKORLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-30(6-7-31)20-19(15-8-14(10-26)11-27-12-15)9-16(13-28-20)21(32)29-17-2-4-18(5-3-17)33-22(23,24)25/h2-5,8-9,11-13,31H,6-7H2,1H3,(H,29,32).
What are the key properties of 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).