3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid

C21H21F2N3O4 — CID 142997608

IUPAC3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C21H21F2N3O4/c1-2-3-17(25-19(27)10-14-8-15(22)11-16(23)9-14)21(30)26-18-6-4-13(12-24-18)5-7-20(28)29/h4-9,11-12,17H,2-3,10H2,1H3,(H,25,27)(H,28,29)(H,24,26,30)
InChIKeyISRMQDRHLWXWKE-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.92
Rot. Bonds9

About 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid

3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 142997608) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid
PubChem CID142997608
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C21H21F2N3O4/c1-2-3-17(25-19(27)10-14-8-15(22)11-16(23)9-14)21(30)26-18-6-4-13(12-24-18)5-7-20(28)29/h4-9,11-12,17H,2-3,10H2,1H3,(H,25,27)(H,28,29)(H,24,26,30)
InChIKeyISRMQDRHLWXWKE-UHFFFAOYSA-N
XLogP2.92
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid (CID 142997608) is 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ISRMQDRHLWXWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-2-3-17(25-19(27)10-14-8-15(22)11-16(23)9-14)21(30)26-18-6-4-13(12-24-18)5-7-20(28)29/h4-9,11-12,17H,2-3,10H2,1H3,(H,25,27)(H,28,29)(H,24,26,30).
What are the key properties of 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid?
3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 417.41 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 142997608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).