N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide

C25H16BrF5N4O4 — CID 90123143

IUPACN-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide
SMILESNC(=O)c1c(F)ccc(OC(CNC(=O)c2ccccn2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C25H16BrF5N4O4/c26-21-20(12-4-6-13(7-5-12)25(29,30)31)35-24(39-21)17(11-34-23(37)15-3-1-2-10-33-15)38-16-9-8-14(27)18(19(16)28)22(32)36/h1-10,17H,11H2,(H2,32,36)(H,34,37)
InChIKeyPXCXDIDDQHGCCG-UHFFFAOYSA-N
MW611.32 g/mol
LogP5.45
Rot. Bonds8

About N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide

N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide (PubChem CID 90123143) has the molecular formula C25H16BrF5N4O4 and a molecular weight of 611.32 g/mol. Its IUPAC name is N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide
PubChem CID90123143
Molecular FormulaC25H16BrF5N4O4
Molecular Weight611.32 g/mol
Exact Mass610.03
IUPAC NameN-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide
SMILESNC(=O)c1c(F)ccc(OC(CNC(=O)c2ccccn2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C25H16BrF5N4O4/c26-21-20(12-4-6-13(7-5-12)25(29,30)31)35-24(39-21)17(11-34-23(37)15-3-1-2-10-33-15)38-16-9-8-14(27)18(19(16)28)22(32)36/h1-10,17H,11H2,(H2,32,36)(H,34,37)
InChIKeyPXCXDIDDQHGCCG-UHFFFAOYSA-N
XLogP5.45
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.32
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide (CID 90123143) is N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide is NC(=O)c1c(F)ccc(OC(CNC(=O)c2ccccn2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide?
The InChIKey is PXCXDIDDQHGCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF5N4O4/c26-21-20(12-4-6-13(7-5-12)25(29,30)31)35-24(39-21)17(11-34-23(37)15-3-1-2-10-33-15)38-16-9-8-14(27)18(19(16)28)22(32)36/h1-10,17H,11H2,(H2,32,36)(H,34,37).
What are the key properties of N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide?
N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide has a molecular weight of 611.32 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 90123143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).