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

C28H33FN4O3S — CID 167144792

IUPAC3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC1(NC(=O)C2CCc3c(-c4cccc(C(C)(C)N)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C28H33FN4O3S/c1-27(2,30)20-6-4-5-18(15-20)25-23-12-7-19(26(34)31-28(3)13-14-37(35,36)17-28)16-24(23)33(32-25)22-10-8-21(29)9-11-22/h4-6,8-11,15,19H,7,12-14,16-17,30H2,1-3H3,(H,31,34)
InChIKeyBMYKHETTYVRKEY-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 167144792) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID167144792
Molecular FormulaC28H33FN4O3S
Molecular Weight524.66 g/mol
Exact Mass524.23
IUPAC Name3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC1(NC(=O)C2CCc3c(-c4cccc(C(C)(C)N)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C28H33FN4O3S/c1-27(2,30)20-6-4-5-18(15-20)25-23-12-7-19(26(34)31-28(3)13-14-37(35,36)17-28)16-24(23)33(32-25)22-10-8-21(29)9-11-22/h4-6,8-11,15,19H,7,12-14,16-17,30H2,1-3H3,(H,31,34)
InChIKeyBMYKHETTYVRKEY-UHFFFAOYSA-N
XLogP3.67
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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

(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
(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222650
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-(3-methyloxolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236581
(6R)-3-[2-(1,1-difluoroethyl)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222695
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
4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide
CID 174019581
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522084
(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
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550905
3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 122640805
3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(NC(=O)C2CCc3c(-c4cccc(C(C)(C)N)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is BMYKHETTYVRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-27(2,30)20-6-4-5-18(15-20)25-23-12-7-19(26(34)31-28(3)13-14-37(35,36)17-28)16-24(23)33(32-25)22-10-8-21(29)9-11-22/h4-6,8-11,15,19H,7,12-14,16-17,30H2,1-3H3,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 524.66 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167144792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).