3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

C25H18ClFN4O3S — CID 134522656

IUPAC3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESN#Cc1ccc(Cl)c(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C25H18ClFN4O3S/c26-22-8-1-15(13-28)11-21(22)24-20-7-2-16(25(32)29-18-9-10-35(33,34)14-18)12-23(20)31(30-24)19-5-3-17(27)4-6-19/h1-8,11-12,18H,9-10,14H2,(H,29,32)
InChIKeyLGDSQFWKAXFSFX-UHFFFAOYSA-N
MW508.96 g/mol
LogP4.27
Rot. Bonds4

About 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522656) has the molecular formula C25H18ClFN4O3S and a molecular weight of 508.96 g/mol. Its IUPAC name is 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522656
Molecular FormulaC25H18ClFN4O3S
Molecular Weight508.96 g/mol
Exact Mass508.08
IUPAC Name3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESN#Cc1ccc(Cl)c(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C25H18ClFN4O3S/c26-22-8-1-15(13-28)11-21(22)24-20-7-2-16(25(32)29-18-9-10-35(33,34)14-18)12-23(20)31(30-24)19-5-3-17(27)4-6-19/h1-8,11-12,18H,9-10,14H2,(H,29,32)
InChIKeyLGDSQFWKAXFSFX-UHFFFAOYSA-N
XLogP4.27
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465038
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxetan-3-yl)indazole-6-carboxamide
CID 134522059
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]indazole-6-carboxamide
CID 146220196
3-(2-chloro-5-cyanophenyl)-1-(5-fluoro-2-pyridinyl)indazole-6-carboxylic acid
CID 134522738
3-(2-chlorophenyl)-N-(1-cyanocyclopropyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522594
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
CID 159628974
2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone
CID 161214632
3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 134522011
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-2-hydroxyethanone
CID 153447161

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522656) is 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is N#Cc1ccc(Cl)c(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1.
What is the InChIKey of 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is LGDSQFWKAXFSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3S/c26-22-8-1-15(13-28)11-21(22)24-20-7-2-16(25(32)29-18-9-10-35(33,34)14-18)12-23(20)31(30-24)19-5-3-17(27)4-6-19/h1-8,11-12,18H,9-10,14H2,(H,29,32).
What are the key properties of 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).