1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide

C21H24F3N3O4S — CID 171453764

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(n2nc(-c3cccc(OCC(F)(F)F)c3)c3c2CC(C(N)=O)CC3)CCS(=O)(=O)C1
InChIInChI=1S/C21H24F3N3O4S/c1-20(7-8-32(29,30)12-20)27-17-10-14(19(25)28)5-6-16(17)18(26-27)13-3-2-4-15(9-13)31-11-21(22,23)24/h2-4,9,14H,5-8,10-12H2,1H3,(H2,25,28)/t14?,20-/m0/s1
InChIKeyZPCRFSFAUNPGQL-LGTGAQBVSA-N
MW471.50 g/mol
LogP2.62
Rot. Bonds5

About 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 171453764) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID171453764
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(n2nc(-c3cccc(OCC(F)(F)F)c3)c3c2CC(C(N)=O)CC3)CCS(=O)(=O)C1
InChIInChI=1S/C21H24F3N3O4S/c1-20(7-8-32(29,30)12-20)27-17-10-14(19(25)28)5-6-16(17)18(26-27)13-3-2-4-15(9-13)31-11-21(22,23)24/h2-4,9,14H,5-8,10-12H2,1H3,(H2,25,28)/t14?,20-/m0/s1
InChIKeyZPCRFSFAUNPGQL-LGTGAQBVSA-N
XLogP2.62
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide 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

3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167144792
(6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222652
3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236828
3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471849
3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471859
(6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145203
(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide
CID 169222697
3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162358915
1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 146134415
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550924
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
1-methyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine-2-carboxamide
CID 146138327

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 171453764) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide is C[C@]1(n2nc(-c3cccc(OCC(F)(F)F)c3)c3c2CC(C(N)=O)CC3)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is ZPCRFSFAUNPGQL-LGTGAQBVSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-20(7-8-32(29,30)12-20)27-17-10-14(19(25)28)5-6-16(17)18(26-27)13-3-2-4-15(9-13)31-11-21(22,23)24/h2-4,9,14H,5-8,10-12H2,1H3,(H2,25,28)/t14?,20-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 171453764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).