(Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide

C21H21FN4O4 — CID 167288450

IUPAC(Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide
SMILESC=C(/C=C\C(C)(C)NC(=O)C#Cc1ccc(F)cn1)C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C21H21FN4O4/c1-13(19(29)24-16-7-9-17(27)25-20(16)30)10-11-21(2,3)26-18(28)8-6-15-5-4-14(22)12-23-15/h4-5,10-12,16H,1,7,9H2,2-3H3,(H,24,29)(H,26,28)(H,25,27,30)/b11-10-
InChIKeyXXBVCPRGPQTBJR-KHPPLWFESA-N
MW412.42 g/mol
LogP0.50
Rot. Bonds5

About (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide

(Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide (PubChem CID 167288450) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide.

Molecular Properties

Compound Name(Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide
PubChem CID167288450
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name(Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide
SMILESC=C(/C=C\C(C)(C)NC(=O)C#Cc1ccc(F)cn1)C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C21H21FN4O4/c1-13(19(29)24-16-7-9-17(27)25-20(16)30)10-11-21(2,3)26-18(28)8-6-15-5-4-14(22)12-23-15/h4-5,10-12,16H,1,7,9H2,2-3H3,(H,24,29)(H,26,28)(H,25,27,30)/b11-10-
InChIKeyXXBVCPRGPQTBJR-KHPPLWFESA-N
XLogP0.50
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide?
The IUPAC name of (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide (CID 167288450) is (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide.
What is the SMILES notation for (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide?
The canonical SMILES for (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide is C=C(/C=C\C(C)(C)NC(=O)C#Cc1ccc(F)cn1)C(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide?
The InChIKey is XXBVCPRGPQTBJR-KHPPLWFESA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-13(19(29)24-16-7-9-17(27)25-20(16)30)10-11-21(2,3)26-18(28)8-6-15-5-4-14(22)12-23-15/h4-5,10-12,16H,1,7,9H2,2-3H3,(H,24,29)(H,26,28)(H,25,27,30)/b11-10-.
What are the key properties of (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide?
(Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide has a molecular weight of 412.42 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2,6-dioxopiperidin-3-yl)-5-[3-(5-fluoro-2-pyridinyl)prop-2-ynoylamino]-5-methyl-2-methylidenehex-3-enamide is sourced from PubChem (CID 167288450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).