2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C24H24F3N5O2 — CID 142853250

IUPAC2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCC1=CC(N2CCOCC2)=NCC=C1
InChIInChI=1S/C24H24F3N5O2/c25-24(26,27)18-5-7-19(8-6-18)31-23(33)20-4-2-10-29-22(20)30-16-17-3-1-9-28-21(15-17)32-11-13-34-14-12-32/h1-8,10,15H,9,11-14,16H2,(H,29,30)(H,31,33)
InChIKeyWENLCRTXCKHILB-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.99
Rot. Bonds5

About 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 142853250) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID142853250
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCC1=CC(N2CCOCC2)=NCC=C1
InChIInChI=1S/C24H24F3N5O2/c25-24(26,27)18-5-7-19(8-6-18)31-23(33)20-4-2-10-29-22(20)30-16-17-3-1-9-28-21(15-17)32-11-13-34-14-12-32/h1-8,10,15H,9,11-14,16H2,(H,29,30)(H,31,33)
InChIKeyWENLCRTXCKHILB-UHFFFAOYSA-N
XLogP3.99
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 142853250) is 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCC1=CC(N2CCOCC2)=NCC=C1.
What is the InChIKey of 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is WENLCRTXCKHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c25-24(26,27)18-5-7-19(8-6-18)31-23(33)20-4-2-10-29-22(20)30-16-17-3-1-9-28-21(15-17)32-11-13-34-14-12-32/h1-8,10,15H,9,11-14,16H2,(H,29,30)(H,31,33).
What are the key properties of 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-morpholin-4-yl-2H-azepin-5-yl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142853250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).