3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide

C22H18ClFN4O — CID 87881790

IUPAC3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1CCc1cc2[nH]nc(-c3ccc(Cl)nc3)c2cc1F
InChIInChI=1S/C22H18ClFN4O/c1-12-2-3-15(22(25)29)8-13(12)4-5-14-9-19-17(10-18(14)24)21(28-27-19)16-6-7-20(23)26-11-16/h2-3,6-11H,4-5H2,1H3,(H2,25,29)(H,27,28)
InChIKeyWVLBEWBWPZRTKZ-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.61
Rot. Bonds5

About 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide

3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide (PubChem CID 87881790) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide
PubChem CID87881790
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1CCc1cc2[nH]nc(-c3ccc(Cl)nc3)c2cc1F
InChIInChI=1S/C22H18ClFN4O/c1-12-2-3-15(22(25)29)8-13(12)4-5-14-9-19-17(10-18(14)24)21(28-27-19)16-6-7-20(23)26-11-16/h2-3,6-11H,4-5H2,1H3,(H2,25,29)(H,27,28)
InChIKeyWVLBEWBWPZRTKZ-UHFFFAOYSA-N
XLogP4.61
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 11548023
4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-6-methyl-N-(3-methyl-1H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 11649154
4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 11656187
4-(4-chloro-2-fluorophenyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-(2-methylpyridin-4-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 25093243
N-(5,6-dichloro-3-pyridinyl)-1H-indazole-5-carboxamide
CID 77844666
1-(2-cyclohexylethyl)-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 10094201
1-(3-cyclohexylpropyl)-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 22663341
4-(4-Chlorophenyl)-14-methyl-3,4,8,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12,15-hexaen-5-one
CID 14809221
1-[(4-carbamoylphenyl)methyl]-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 44298227
N-(3,5-dichloro-4-pyridinyl)-3-methyl-1-(2-phenylethyl)indole-6-carboxamide
CID 44298485
8-(2-chloronicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 10298332
N-(3,5-dichloro-4-pyridinyl)-3-methyl-1-(naphthalen-2-ylmethyl)indole-6-carboxamide
CID 10456942

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide (CID 87881790) is 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1CCc1cc2[nH]nc(-c3ccc(Cl)nc3)c2cc1F.
What is the InChIKey of 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide?
The InChIKey is WVLBEWBWPZRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-12-2-3-15(22(25)29)8-13(12)4-5-14-9-19-17(10-18(14)24)21(28-27-19)16-6-7-20(23)26-11-16/h2-3,6-11H,4-5H2,1H3,(H2,25,29)(H,27,28).
What are the key properties of 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide?
3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide has a molecular weight of 408.86 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 87881790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).