3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide

C26H29F2N3O5S — CID 162359179

IUPAC3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide
SMILESCc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc2c1c(-c1cccc(OC(F)F)c1)nn2C1CCOCC1
InChIInChI=1S/C26H29F2N3O5S/c1-16-12-18(24(32)29-26(2)8-11-37(33,34)15-26)14-21-22(16)23(30-31(21)19-6-9-35-10-7-19)17-4-3-5-20(13-17)36-25(27)28/h3-5,12-14,19,25H,6-11,15H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyNYQBQBNLOHWVSN-SANMLTNESA-N
MW533.60 g/mol
LogP4.27
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide (PubChem CID 162359179) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide
PubChem CID162359179
Molecular FormulaC26H29F2N3O5S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Name3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide
SMILESCc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc2c1c(-c1cccc(OC(F)F)c1)nn2C1CCOCC1
InChIInChI=1S/C26H29F2N3O5S/c1-16-12-18(24(32)29-26(2)8-11-37(33,34)15-26)14-21-22(16)23(30-31(21)19-6-9-35-10-7-19)17-4-3-5-20(13-17)36-25(27)28/h3-5,12-14,19,25H,6-11,15H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyNYQBQBNLOHWVSN-SANMLTNESA-N
XLogP4.27
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-({(1R,2S)-2-[(2,2-difluoropropanoyl)amino]-1-phenylpropyl}oxy)-1H-indazol-1-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 44544711
US11787810, Example 33
CID 162359246
US11787810, Example 34
CID 162359104
US11787810, Example 5
CID 162359233
US11787810, Example 91
CID 162359316
US11104690, Example 131-A
CID 162678351
US11104690, Example 136-A
CID 162678356
US11104690, Example 140-A
CID 162678359
US11104690, Example 143-A
CID 162678362
US11104690, Example 144-A
CID 162678363
US11104690, Example 147-A
CID 162678366
US11104690, Example 155-A
CID 162678372

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide (CID 162359179) is 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide is Cc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc2c1c(-c1cccc(OC(F)F)c1)nn2C1CCOCC1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide?
The InChIKey is NYQBQBNLOHWVSN-SANMLTNESA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-16-12-18(24(32)29-26(2)8-11-37(33,34)15-26)14-21-22(16)23(30-31(21)19-6-9-35-10-7-19)17-4-3-5-20(13-17)36-25(27)28/h3-5,12-14,19,25H,6-11,15H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-4-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)indazole-6-carboxamide is sourced from PubChem (CID 162359179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).