N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide

C24H16F4N4O3 — CID 162657298

IUPACN-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC(F)(F)F)ccc3F)ccc12
InChIInChI=1S/C24H16F4N4O3/c1-2-21(33)29-19-6-4-3-5-16(19)23(34)30-22-15-9-7-13(11-20(15)31-32-22)17-12-14(8-10-18(17)25)35-24(26,27)28/h2-12H,1H2,(H,29,33)(H2,30,31,32,34)
InChIKeyRSCCAVRRZAJCLF-UHFFFAOYSA-N
MW484.41 g/mol
LogP5.64
Rot. Bonds6

About N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide

N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide (PubChem CID 162657298) has the molecular formula C24H16F4N4O3 and a molecular weight of 484.41 g/mol. Its IUPAC name is N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
PubChem CID162657298
Molecular FormulaC24H16F4N4O3
Molecular Weight484.41 g/mol
Exact Mass484.12
IUPAC NameN-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC(F)(F)F)ccc3F)ccc12
InChIInChI=1S/C24H16F4N4O3/c1-2-21(33)29-19-6-4-3-5-16(19)23(34)30-22-15-9-7-13(11-20(15)31-32-22)17-12-14(8-10-18(17)25)35-24(26,27)28/h2-12H,1H2,(H,29,33)(H2,30,31,32,34)
InChIKeyRSCCAVRRZAJCLF-UHFFFAOYSA-N
XLogP5.64
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.64
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 N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide (CID 162657298) is N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC(F)(F)F)ccc3F)ccc12.
What is the InChIKey of N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The InChIKey is RSCCAVRRZAJCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O3/c1-2-21(33)29-19-6-4-3-5-16(19)23(34)30-22-15-9-7-13(11-20(15)31-32-22)17-12-14(8-10-18(17)25)35-24(26,27)28/h2-12H,1H2,(H,29,33)(H2,30,31,32,34).
What are the key properties of N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide has a molecular weight of 484.41 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 162657298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).