3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide

C18H17ClFN5O2 — CID 72944303

IUPAC3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide
SMILESCOCC/N=C(\NC(=O)c1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C18H17ClFN5O2/c1-27-8-7-21-18(23-17(26)11-3-2-4-12(19)9-11)22-16-14-6-5-13(20)10-15(14)24-25-16/h2-6,9-10H,7-8H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyNHHHXSUJXDZWCR-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.20
Rot. Bonds5

About 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide

3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide (PubChem CID 72944303) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide
PubChem CID72944303
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide
SMILESCOCC/N=C(\NC(=O)c1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C18H17ClFN5O2/c1-27-8-7-21-18(23-17(26)11-3-2-4-12(19)9-11)22-16-14-6-5-13(20)10-15(14)24-25-16/h2-6,9-10H,7-8H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyNHHHXSUJXDZWCR-UHFFFAOYSA-N
XLogP3.20
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-(((2S)-4-amino-2-(3-chlorophenyl)butanoyl)amino)-1H-indazol-3-yl)benzamide
CID 24894158
Parimifasor
CID 135565102
EDJ-MED-c8e7a002-9
CID 156906990
EDJ-MED-c8e7a002-10
CID 156906991
EDJ-MED-c8e7a002-13
CID 156906993
2-(3-chlorophenyl)-N-(1H-indazol-3-yl)acetamide
CID 62686566
6-chloro-3-(1H-indazol-3-yl)-2-phenylquinazolin-4-one
CID 171355523
N-(4-chloro-2-methylphenyl)-4-[4-[(1H-indazol-3-ylamino)methyl]benzoyl]piperazine-1-carboxamide
CID 172450123
N-(4-chloro-3-methylphenyl)-4-[(1H-indazol-3-ylamino)methyl]benzamide
CID 172453903
N-(4-chlorophenyl)-4-[(1H-indazol-3-ylamino)methyl]benzamide
CID 172470391
N-[3-[(3-acetamido-1H-indazol-6-yl)sulfanyl]phenyl]-3-chloro-2-fluorobenzamide
CID 177641399
2-chloro-4,5-difluoro-N-(4-fluoro-1H-indazol-3-yl)benzamide
CID 47084141

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide (CID 72944303) is 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide is COCC/N=C(\NC(=O)c1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12.
What is the InChIKey of 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide?
The InChIKey is NHHHXSUJXDZWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-27-8-7-21-18(23-17(26)11-3-2-4-12(19)9-11)22-16-14-6-5-13(20)10-15(14)24-25-16/h2-6,9-10H,7-8H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide?
3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide has a molecular weight of 389.82 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(2-methoxyethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 72944303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).