(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride

C18H17F4N5 — CID 122661651

IUPAC(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride
SMILES[H]/N=C(F)/C=C(\C)C(=C)N(/C(C)=N/C(=C)C(F)(F)F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C18H17F4N5/c1-10(7-17(19)23)11(2)27(13(4)25-12(3)18(20,21)22)15-5-6-16-14(8-15)9-24-26-16/h5-9,23H,2-3H2,1,4H3,(H,24,26)/b10-7+,23-17-,25-13+
InChIKeyGWLXCRIDCJFIFW-ZISKZEFJSA-N
MW379.36 g/mol
LogP5.27
Rot. Bonds5

About (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride

(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride (PubChem CID 122661651) has the molecular formula C18H17F4N5 and a molecular weight of 379.36 g/mol. Its IUPAC name is (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride.

Molecular Properties

Compound Name(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride
PubChem CID122661651
Molecular FormulaC18H17F4N5
Molecular Weight379.36 g/mol
Exact Mass379.14
IUPAC Name(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride
SMILES[H]/N=C(F)/C=C(\C)C(=C)N(/C(C)=N/C(=C)C(F)(F)F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C18H17F4N5/c1-10(7-17(19)23)11(2)27(13(4)25-12(3)18(20,21)22)15-5-6-16-14(8-15)9-24-26-16/h5-9,23H,2-3H2,1,4H3,(H,24,26)/b10-7+,23-17-,25-13+
InChIKeyGWLXCRIDCJFIFW-ZISKZEFJSA-N
XLogP5.27
TPSA68.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride?
The IUPAC name of (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride (CID 122661651) is (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride.
What is the SMILES notation for (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride?
The canonical SMILES for (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride is [H]/N=C(F)/C=C(\C)C(=C)N(/C(C)=N/C(=C)C(F)(F)F)c1ccc2[nH]ncc2c1.
What is the InChIKey of (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride?
The InChIKey is GWLXCRIDCJFIFW-ZISKZEFJSA-N. The full InChI is InChI=1S/C18H17F4N5/c1-10(7-17(19)23)11(2)27(13(4)25-12(3)18(20,21)22)15-5-6-16-14(8-15)9-24-26-16/h5-9,23H,2-3H2,1,4H3,(H,24,26)/b10-7+,23-17-,25-13+.
What are the key properties of (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride?
(2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride has a molecular weight of 379.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[1H-indazol-5-yl-[C-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)carbonimidoyl]amino]-3-methylpenta-2,4-dienimidoyl fluoride is sourced from PubChem (CID 122661651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).