3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C25H27F3N4O4S — CID 174236828

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC1(NC(=O)C2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3C2)CCS(O)(O)C1
InChIInChI=1S/C25H27F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-4,6,8,11,13,16,24,34-35H,5,7,9-10,12,14H2,1H3,(H,30,33)
InChIKeyZMOKENOOSHASNA-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.81
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 174236828) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID174236828
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC1(NC(=O)C2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3C2)CCS(O)(O)C1
InChIInChI=1S/C25H27F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-4,6,8,11,13,16,24,34-35H,5,7,9-10,12,14H2,1H3,(H,30,33)
InChIKeyZMOKENOOSHASNA-UHFFFAOYSA-N
XLogP4.81
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-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-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-(3-methyloxolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236581
N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174238136
3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471849
(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
(6R)-3-[5-(difluoromethoxy)-3-pyridinyl]-1-(5-fluoro-2-pyridinyl)-N-(3-methanimidoyloxolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145089
(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
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(1,1-dihydroxy-4-methylthian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174238383
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
1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236838
(6R)-1-(1-cyanoethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236657
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of 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) is 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CC1(NC(=O)C2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3C2)CCS(O)(O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is ZMOKENOOSHASNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-4,6,8,11,13,16,24,34-35H,5,7,9-10,12,14H2,1H3,(H,30,33).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 174236828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).