N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide

C21H20FN5O3 — CID 144972371

IUPACN-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide
SMILESCc1cc(CC(=O)N/C(N)=C/C=C(\N)c2cncc(F)c2)c2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C21H20FN5O3/c1-11-5-12(19-15(6-11)20(29)27(2)21(19)30)8-18(28)26-17(24)4-3-16(23)13-7-14(22)10-25-9-13/h3-7,9-10H,8,23-24H2,1-2H3,(H,26,28)/b16-3-,17-4+
InChIKeyCVGHYJJBRMNEOP-BTDHQHPHSA-N
MW409.42 g/mol
LogP1.21
Rot. Bonds5

About N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide

N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide (PubChem CID 144972371) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide
PubChem CID144972371
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide
SMILESCc1cc(CC(=O)N/C(N)=C/C=C(\N)c2cncc(F)c2)c2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C21H20FN5O3/c1-11-5-12(19-15(6-11)20(29)27(2)21(19)30)8-18(28)26-17(24)4-3-16(23)13-7-14(22)10-25-9-13/h3-7,9-10H,8,23-24H2,1-2H3,(H,26,28)/b16-3-,17-4+
InChIKeyCVGHYJJBRMNEOP-BTDHQHPHSA-N
XLogP1.21
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide (CID 144972371) is N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide is Cc1cc(CC(=O)N/C(N)=C/C=C(\N)c2cncc(F)c2)c2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide?
The InChIKey is CVGHYJJBRMNEOP-BTDHQHPHSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-11-5-12(19-15(6-11)20(29)27(2)21(19)30)8-18(28)26-17(24)4-3-16(23)13-7-14(22)10-25-9-13/h3-7,9-10H,8,23-24H2,1-2H3,(H,26,28)/b16-3-,17-4+.
What are the key properties of N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide?
N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide has a molecular weight of 409.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)acetamide is sourced from PubChem (CID 144972371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).