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

C28H20F5N5O3 — CID 118390611

IUPAC5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CC4)c3)cc12
InChIInChI=1S/C28H20F5N5O3/c1-35-25(40)21-19-11-17(15-4-7-20(30)18(10-15)24(39)38-27(12-34)8-9-27)23(36-13-28(31,32)33)37-26(19)41-22(21)14-2-5-16(29)6-3-14/h2-7,10-11H,8-9,13H2,1H3,(H,35,40)(H,36,37)(H,38,39)
InChIKeyNTUMJPJJUAYABO-UHFFFAOYSA-N
MW569.49 g/mol
LogP5.56
Rot. Bonds7

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

5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390611) has the molecular formula C28H20F5N5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118390611
Molecular FormulaC28H20F5N5O3
Molecular Weight569.49 g/mol
Exact Mass569.15
IUPAC Name5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CC4)c3)cc12
InChIInChI=1S/C28H20F5N5O3/c1-35-25(40)21-19-11-17(15-4-7-20(30)18(10-15)24(39)38-27(12-34)8-9-27)23(36-13-28(31,32)33)37-26(19)41-22(21)14-2-5-16(29)6-3-14/h2-7,10-11H,8-9,13H2,1H3,(H,35,40)(H,36,37)(H,38,39)
InChIKeyNTUMJPJJUAYABO-UHFFFAOYSA-N
XLogP5.56
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390611) is 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-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(-c3ccc(F)c(C(=O)NC4(C#N)CC4)c3)cc12.
What is the InChIKey of 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is NTUMJPJJUAYABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N5O3/c1-35-25(40)21-19-11-17(15-4-7-20(30)18(10-15)24(39)38-27(12-34)8-9-27)23(36-13-28(31,32)33)37-26(19)41-22(21)14-2-5-16(29)6-3-14/h2-7,10-11H,8-9,13H2,1H3,(H,35,40)(H,36,37)(H,38,39).
What are the key properties of 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 569.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).