2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C29H24F4N6O4 — CID 85471415

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12
InChIInChI=1S/C29H24F4N6O4/c1-28(2,27-36-14-42-39-27)38-24(40)17-6-4-5-16(11-17)19-12-20-21(25(41)34-3)22(15-7-9-18(30)10-8-15)43-26(20)37-23(19)35-13-29(31,32)33/h4-12,14H,13H2,1-3H3,(H,34,41)(H,35,37)(H,38,40)
InChIKeyKJJMSPXCDDBQQH-UHFFFAOYSA-N
MW596.54 g/mol
LogP5.68
Rot. Bonds8

About 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 85471415) has the molecular formula C29H24F4N6O4 and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID85471415
Molecular FormulaC29H24F4N6O4
Molecular Weight596.54 g/mol
Exact Mass596.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12
InChIInChI=1S/C29H24F4N6O4/c1-28(2,27-36-14-42-39-27)38-24(40)17-6-4-5-16(11-17)19-12-20-21(25(41)34-3)22(15-7-9-18(30)10-8-15)43-26(20)37-23(19)35-13-29(31,32)33/h4-12,14H,13H2,1-3H3,(H,34,41)(H,35,37)(H,38,40)
InChIKeyKJJMSPXCDDBQQH-UHFFFAOYSA-N
XLogP5.68
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 85471415) is 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is KJJMSPXCDDBQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O4/c1-28(2,27-36-14-42-39-27)38-24(40)17-6-4-5-16(11-17)19-12-20-21(25(41)34-3)22(15-7-9-18(30)10-8-15)43-26(20)37-23(19)35-13-29(31,32)33/h4-12,14H,13H2,1-3H3,(H,34,41)(H,35,37)(H,38,40).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 596.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1,2,4-oxadiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 85471415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).