2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide

C17H12FN5O — CID 175887320

IUPAC2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1cccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c12
InChIInChI=1S/C17H12FN5O/c1-8(16(19)24)10-3-2-4-12-14(10)15(23-22-12)17-20-11-6-5-9(18)7-13(11)21-17/h2-7H,1H2,(H2,19,24)(H,20,21)(H,22,23)
InChIKeyJGHIUKDOMYXLRO-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.74
Rot. Bonds3

About 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide

2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide (PubChem CID 175887320) has the molecular formula C17H12FN5O and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide
PubChem CID175887320
Molecular FormulaC17H12FN5O
Molecular Weight321.32 g/mol
Exact Mass321.10
IUPAC Name2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1cccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c12
InChIInChI=1S/C17H12FN5O/c1-8(16(19)24)10-3-2-4-12-14(10)15(23-22-12)17-20-11-6-5-9(18)7-13(11)21-17/h2-7H,1H2,(H2,19,24)(H,20,21)(H,22,23)
InChIKeyJGHIUKDOMYXLRO-UHFFFAOYSA-N
XLogP2.74
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide
CID 168869880
3-(1H-benzimidazol-2-yl)-5-fluoro-1H-indazole
CID 135820247
2-(2,6-difluorophenyl)-6-fluoro-1H-benzimidazole
CID 60979328
2-amino-6-(6-fluoro-1H-benzimidazol-2-yl)phenol
CID 136980082
N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]ethenesulfonamide
CID 175420261
2-(2,6-dichlorophenyl)-6-fluoro-1H-benzimidazole
CID 60979200
4-(6-fluoro-1H-benzimidazol-2-yl)fluoren-9-one
CID 59208169
2-(4-chloro-1H-indazol-3-yl)-5,6-dimethyl-1H-benzimidazole
CID 135804648
2-(6-fluoro-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 135820256
2-[3-(4-fluorobenzoyl)phenyl]prop-2-enamide
CID 174372485
4-(6-fluoro-1H-benzimidazol-2-yl)aniline
CID 22387237
2-(2,5-difluorophenyl)-3H-benzimidazol-5-ol
CID 81432602

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide?
The IUPAC name of 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide (CID 175887320) is 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide is C=C(C(N)=O)c1cccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c12.
What is the InChIKey of 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide?
The InChIKey is JGHIUKDOMYXLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O/c1-8(16(19)24)10-3-2-4-12-14(10)15(23-22-12)17-20-11-6-5-9(18)7-13(11)21-17/h2-7H,1H2,(H2,19,24)(H,20,21)(H,22,23).
What are the key properties of 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide?
2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide has a molecular weight of 321.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]prop-2-enamide is sourced from PubChem (CID 175887320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).