5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C30H27F3N6O4 — CID 118390573

IUPAC5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CCC4)c3)cc12
InChIInChI=1S/C30H27F3N6O4/c1-16-5-7-17(8-6-16)23-22(26(41)35-2)20-12-19(24(38-28(20)43-23)37-15-30(31,32)33)18-11-21(27(42-3)36-13-18)25(40)39-29(14-34)9-4-10-29/h5-8,11-13H,4,9-10,15H2,1-3H3,(H,35,41)(H,37,38)(H,39,40)
InChIKeyNLXCHSWWTQEZKJ-UHFFFAOYSA-N
MW592.58 g/mol
LogP5.38
Rot. Bonds8

About 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390573) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118390573
Molecular FormulaC30H27F3N6O4
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CCC4)c3)cc12
InChIInChI=1S/C30H27F3N6O4/c1-16-5-7-17(8-6-16)23-22(26(41)35-2)20-12-19(24(38-28(20)43-23)37-15-30(31,32)33)18-11-21(27(42-3)36-13-18)25(40)39-29(14-34)9-4-10-29/h5-8,11-13H,4,9-10,15H2,1-3H3,(H,35,41)(H,37,38)(H,39,40)
InChIKeyNLXCHSWWTQEZKJ-UHFFFAOYSA-N
XLogP5.38
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390573) is 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CCC4)c3)cc12.
What is the InChIKey of 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is NLXCHSWWTQEZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-16-5-7-17(8-6-16)23-22(26(41)35-2)20-12-19(24(38-28(20)43-23)37-15-30(31,32)33)18-11-21(27(42-3)36-13-18)25(40)39-29(14-34)9-4-10-29/h5-8,11-13H,4,9-10,15H2,1-3H3,(H,35,41)(H,37,38)(H,39,40).
What are the key properties of 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1-cyanocyclobutyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).