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

C29H25F3N6O4 — CID 118390580

IUPAC5-[5-[(1-cyanocyclopropyl)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)CC4)c3)cc12
InChIInChI=1S/C29H25F3N6O4/c1-15-4-6-16(7-5-15)22-21(25(40)34-2)19-11-18(23(37-27(19)42-22)36-14-29(30,31)32)17-10-20(26(41-3)35-12-17)24(39)38-28(13-33)8-9-28/h4-7,10-12H,8-9,14H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)
InChIKeyNQCVCILJMOMZCP-UHFFFAOYSA-N
MW578.55 g/mol
LogP4.99
Rot. Bonds8

About 5-[5-[(1-cyanocyclopropyl)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-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390580) has the molecular formula C29H25F3N6O4 and a molecular weight of 578.55 g/mol. Its IUPAC name is 5-[5-[(1-cyanocyclopropyl)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-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118390580
Molecular FormulaC29H25F3N6O4
Molecular Weight578.55 g/mol
Exact Mass578.19
IUPAC Name5-[5-[(1-cyanocyclopropyl)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)CC4)c3)cc12
InChIInChI=1S/C29H25F3N6O4/c1-15-4-6-16(7-5-15)22-21(25(40)34-2)19-11-18(23(37-27(19)42-22)36-14-29(30,31)32)17-10-20(26(41-3)35-12-17)24(39)38-28(13-33)8-9-28/h4-7,10-12H,8-9,14H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)
InChIKeyNQCVCILJMOMZCP-UHFFFAOYSA-N
XLogP4.99
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-cyanocyclopropyl)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-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390580) is 5-[5-[(1-cyanocyclopropyl)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-cyanocyclopropyl)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-cyanocyclopropyl)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)CC4)c3)cc12.
What is the InChIKey of 5-[5-[(1-cyanocyclopropyl)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 NQCVCILJMOMZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O4/c1-15-4-6-16(7-5-15)22-21(25(40)34-2)19-11-18(23(37-27(19)42-22)36-14-29(30,31)32)17-10-20(26(41-3)35-12-17)24(39)38-28(13-33)8-9-28/h4-7,10-12H,8-9,14H2,1-3H3,(H,34,40)(H,36,37)(H,38,39).
What are the key properties of 5-[5-[(1-cyanocyclopropyl)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-cyanocyclopropyl)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 578.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1-cyanocyclopropyl)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 118390580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).