5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C32H24F4N6O3 — CID 118391944

IUPAC5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C#N)c4ccncn4)c3)cc12
InChIInChI=1S/C32H24F4N6O3/c1-31(16-37,25-11-13-39-17-40-25)42-28(43)20-5-3-4-19(14-20)22-15-23-26(29(44)38-2)27(18-6-8-21(33)9-7-18)45-30(23)41-24(22)10-12-32(34,35)36/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,38,44)(H,42,43)
InChIKeyYHBVWGCOOFSDMR-UHFFFAOYSA-N
MW616.58 g/mol
LogP6.11
Rot. Bonds8

About 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118391944) has the molecular formula C32H24F4N6O3 and a molecular weight of 616.58 g/mol. Its IUPAC name is 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118391944
Molecular FormulaC32H24F4N6O3
Molecular Weight616.58 g/mol
Exact Mass616.18
IUPAC Name5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C#N)c4ccncn4)c3)cc12
InChIInChI=1S/C32H24F4N6O3/c1-31(16-37,25-11-13-39-17-40-25)42-28(43)20-5-3-4-19(14-20)22-15-23-26(29(44)38-2)27(18-6-8-21(33)9-7-18)45-30(23)41-24(22)10-12-32(34,35)36/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,38,44)(H,42,43)
InChIKeyYHBVWGCOOFSDMR-UHFFFAOYSA-N
XLogP6.11
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.58
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118391944) is 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C#N)c4ccncn4)c3)cc12.
What is the InChIKey of 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is YHBVWGCOOFSDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F4N6O3/c1-31(16-37,25-11-13-39-17-40-25)42-28(43)20-5-3-4-19(14-20)22-15-23-26(29(44)38-2)27(18-6-8-21(33)9-7-18)45-30(23)41-24(22)10-12-32(34,35)36/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,38,44)(H,42,43).
What are the key properties of 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 616.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-cyano-1-pyrimidin-4-ylethyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118391944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).