3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide

C17H13ClFN5O — CID 168869880

IUPAC3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide
SMILESO=C(CCCl)Nc1cccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c12
InChIInChI=1S/C17H13ClFN5O/c18-7-6-14(25)20-11-2-1-3-12-15(11)16(24-23-12)17-21-10-5-4-9(19)8-13(10)22-17/h1-5,8H,6-7H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyNTAVBYMDEWIJPA-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.81
Rot. Bonds4

About 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide

3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide (PubChem CID 168869880) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide
PubChem CID168869880
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC Name3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide
SMILESO=C(CCCl)Nc1cccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c12
InChIInChI=1S/C17H13ClFN5O/c18-7-6-14(25)20-11-2-1-3-12-15(11)16(24-23-12)17-21-10-5-4-9(19)8-13(10)22-17/h1-5,8H,6-7H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyNTAVBYMDEWIJPA-UHFFFAOYSA-N
XLogP3.81
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide?
The IUPAC name of 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide (CID 168869880) is 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide?
The canonical SMILES for 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide is O=C(CCCl)Nc1cccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c12.
What is the InChIKey of 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide?
The InChIKey is NTAVBYMDEWIJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c18-7-6-14(25)20-11-2-1-3-12-15(11)16(24-23-12)17-21-10-5-4-9(19)8-13(10)22-17/h1-5,8H,6-7H2,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide?
3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide has a molecular weight of 357.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]propanamide is sourced from PubChem (CID 168869880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).