2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide

C21H21F2N3O3 — CID 90764008

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C=CC=O)cn1
InChIInChI=1S/C21H21F2N3O3/c1-2-4-18(25-20(28)11-15-9-16(22)12-17(23)10-15)21(29)26-19-7-6-14(13-24-19)5-3-8-27/h3,5-10,12-13,18H,2,4,11H2,1H3,(H,25,28)(H,24,26,29)
InChIKeySUJQKZWKQUOPKG-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.04
Rot. Bonds9

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide (PubChem CID 90764008) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide
PubChem CID90764008
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C=CC=O)cn1
InChIInChI=1S/C21H21F2N3O3/c1-2-4-18(25-20(28)11-15-9-16(22)12-17(23)10-15)21(29)26-19-7-6-14(13-24-19)5-3-8-27/h3,5-10,12-13,18H,2,4,11H2,1H3,(H,25,28)(H,24,26,29)
InChIKeySUJQKZWKQUOPKG-UHFFFAOYSA-N
XLogP3.04
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide (CID 90764008) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C=CC=O)cn1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide?
The InChIKey is SUJQKZWKQUOPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-2-4-18(25-20(28)11-15-9-16(22)12-17(23)10-15)21(29)26-19-7-6-14(13-24-19)5-3-8-27/h3,5-10,12-13,18H,2,4,11H2,1H3,(H,25,28)(H,24,26,29).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide has a molecular weight of 401.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide is sourced from PubChem (CID 90764008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).