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

C30H24F4N6O4 — CID 85473349

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]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)NC4(c5nc(C)no5)CC4)c3)cc12
InChIInChI=1S/C30H24F4N6O4/c1-15-37-28(44-40-15)29(10-11-29)39-25(41)18-5-3-4-17(12-18)20-13-21-22(26(42)35-2)23(16-6-8-19(31)9-7-16)43-27(21)38-24(20)36-14-30(32,33)34/h3-9,12-13H,10-11,14H2,1-2H3,(H,35,42)(H,36,38)(H,39,41)
InChIKeyIAJDHQMVDOYTBK-UHFFFAOYSA-N
MW608.55 g/mol
LogP5.75
Rot. Bonds8

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

2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 85473349) has the molecular formula C30H24F4N6O4 and a molecular weight of 608.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID85473349
Molecular FormulaC30H24F4N6O4
Molecular Weight608.55 g/mol
Exact Mass608.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]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)NC4(c5nc(C)no5)CC4)c3)cc12
InChIInChI=1S/C30H24F4N6O4/c1-15-37-28(44-40-15)29(10-11-29)39-25(41)18-5-3-4-17(12-18)20-13-21-22(26(42)35-2)23(16-6-8-19(31)9-7-16)43-27(21)38-24(20)36-14-30(32,33)34/h3-9,12-13H,10-11,14H2,1-2H3,(H,35,42)(H,36,38)(H,39,41)
InChIKeyIAJDHQMVDOYTBK-UHFFFAOYSA-N
XLogP5.75
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 55.75
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-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 85473349) is 2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]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-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]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)NC4(c5nc(C)no5)CC4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is IAJDHQMVDOYTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N6O4/c1-15-37-28(44-40-15)29(10-11-29)39-25(41)18-5-3-4-17(12-18)20-13-21-22(26(42)35-2)23(16-6-8-19(31)9-7-16)43-27(21)38-24(20)36-14-30(32,33)34/h3-9,12-13H,10-11,14H2,1-2H3,(H,35,42)(H,36,38)(H,39,41).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 608.55 g/mol, XLogP of 5.75, 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-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 85473349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).