2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide

C20H21ClFN5O2 — CID 72695104

IUPAC2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide
SMILESCOCC(C)/N=C(\NC(=O)Cc1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C20H21ClFN5O2/c1-12(11-29-2)23-20(24-18(28)9-13-4-3-5-14(21)8-13)25-19-16-7-6-15(22)10-17(16)26-27-19/h3-8,10,12H,9,11H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyVAESPCVLCRJEJK-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.52
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide

2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide (PubChem CID 72695104) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide
PubChem CID72695104
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide
SMILESCOCC(C)/N=C(\NC(=O)Cc1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C20H21ClFN5O2/c1-12(11-29-2)23-20(24-18(28)9-13-4-3-5-14(21)8-13)25-19-16-7-6-15(22)10-17(16)26-27-19/h3-8,10,12H,9,11H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyVAESPCVLCRJEJK-UHFFFAOYSA-N
XLogP3.52
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
CID 162671591
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
4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide
CID 10239091
4-(3-chloro-4-fluorophenyl)-N-(1H-indazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 11337695
3-chloro-N-(4-fluoro-1H-indazol-3-yl)benzamide
CID 24986917
1-[3-(3-chlorobenzoylamino)-1H-indazol-5-yl]-3-(2,5-difluorobenzyl)urea
CID 25010224
4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57382731
4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide
CID 57382732
4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
CID 57382733

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide (CID 72695104) is 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide is COCC(C)/N=C(\NC(=O)Cc1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12.
What is the InChIKey of 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide?
The InChIKey is VAESPCVLCRJEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-12(11-29-2)23-20(24-18(28)9-13-4-3-5-14(21)8-13)25-19-16-7-6-15(22)10-17(16)26-27-19/h3-8,10,12H,9,11H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide?
2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide has a molecular weight of 417.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-(1-methoxypropan-2-yl)carbamimidoyl]acetamide is sourced from PubChem (CID 72695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).