(6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

C26H26F3N3O4S — CID 164551053

IUPAC(6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C26H26F3N3O4S/c1-26(11-12-37(34,35)15-26)30-24(33)17-5-10-21-22(14-17)32(19-8-6-18(27)7-9-19)31-23(21)16-3-2-4-20(13-16)36-25(28)29/h2-4,6-9,13,17,25H,5,10-12,14-15H2,1H3,(H,30,33)/t17-,26+/m1/s1
InChIKeyBACVVZJPTCLRGE-QUGAMOGWSA-N
MW533.57 g/mol
LogP4.08
Rot. Bonds6

About (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164551053) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164551053
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name(6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C26H26F3N3O4S/c1-26(11-12-37(34,35)15-26)30-24(33)17-5-10-21-22(14-17)32(19-8-6-18(27)7-9-19)31-23(21)16-3-2-4-20(13-16)36-25(28)29/h2-4,6-9,13,17,25H,5,10-12,14-15H2,1H3,(H,30,33)/t17-,26+/m1/s1
InChIKeyBACVVZJPTCLRGE-QUGAMOGWSA-N
XLogP4.08
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164551053) is (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is C[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3C2)CCS(=O)(=O)C1.
What is the InChIKey of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is BACVVZJPTCLRGE-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-26(11-12-37(34,35)15-26)30-24(33)17-5-10-21-22(14-17)32(19-8-6-18(27)7-9-19)31-23(21)16-3-2-4-20(13-16)36-25(28)29/h2-4,6-9,13,17,25H,5,10-12,14-15H2,1H3,(H,30,33)/t17-,26+/m1/s1.
What are the key properties of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164551053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).