3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

C23H18F2N4O3 — CID 154966335

IUPAC3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1cc2ccccc2o1
InChIInChI=1S/C23H18F2N4O3/c24-23(25)10-17(11-26)29(14-23)21(30)13-28-22(31)19-7-8-27-12-16(19)5-6-18-9-15-3-1-2-4-20(15)32-18/h1-9,12,17H,10,13-14H2,(H,28,31)/b6-5+/t17-/m0/s1
InChIKeySUQHRKBBVHFMPF-RTRPANQVSA-N
MW436.42 g/mol
LogP3.49
Rot. Bonds5

About 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 154966335) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
PubChem CID154966335
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1cc2ccccc2o1
InChIInChI=1S/C23H18F2N4O3/c24-23(25)10-17(11-26)29(14-23)21(30)13-28-22(31)19-7-8-27-12-16(19)5-6-18-9-15-3-1-2-4-20(15)32-18/h1-9,12,17H,10,13-14H2,(H,28,31)/b6-5+/t17-/m0/s1
InChIKeySUQHRKBBVHFMPF-RTRPANQVSA-N
XLogP3.49
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (CID 154966335) is 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1cc2ccccc2o1.
What is the InChIKey of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is SUQHRKBBVHFMPF-RTRPANQVSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c24-23(25)10-17(11-26)29(14-23)21(30)13-28-22(31)19-7-8-27-12-16(19)5-6-18-9-15-3-1-2-4-20(15)32-18/h1-9,12,17H,10,13-14H2,(H,28,31)/b6-5+/t17-/m0/s1.
What are the key properties of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 154966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).