1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide

C26H28F2N4O5S — CID 162359478

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(c2)c(N2CCC[C@H]2/C=C/O)nn3-c2cccc(OC(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H28F2N4O5S/c1-26(10-13-38(35,36)16-26)29-24(34)17-7-8-22-21(14-17)23(31-11-3-5-18(31)9-12-33)30-32(22)19-4-2-6-20(15-19)37-25(27)28/h2,4,6-9,12,14-15,18,25,33H,3,5,10-11,13,16H2,1H3,(H,29,34)/b12-9+/t18-,26-/m0/s1
InChIKeyFSTIHQROINRYDG-LJQOEEQKSA-N
MW546.60 g/mol
LogP3.97
Rot. Bonds7

About 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide

1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide (PubChem CID 162359478) has the molecular formula C26H28F2N4O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide
PubChem CID162359478
Molecular FormulaC26H28F2N4O5S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(c2)c(N2CCC[C@H]2/C=C/O)nn3-c2cccc(OC(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H28F2N4O5S/c1-26(10-13-38(35,36)16-26)29-24(34)17-7-8-22-21(14-17)23(31-11-3-5-18(31)9-12-33)30-32(22)19-4-2-6-20(15-19)37-25(27)28/h2,4,6-9,12,14-15,18,25,33H,3,5,10-11,13,16H2,1H3,(H,29,34)/b12-9+/t18-,26-/m0/s1
InChIKeyFSTIHQROINRYDG-LJQOEEQKSA-N
XLogP3.97
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthietan-3-yl)-3-(oxan-4-yl)indazole-5-carboxamide
CID 162359561
1-[3-(difluoromethoxy)phenyl]-3-methyl-N-(3-methyl-1-oxothiolan-3-yl)indazole-5-carboxamide
CID 162359601
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 146230610
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
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
CID 163200781
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
CID 7770326
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 134522546

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide (CID 162359478) is 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide is C[C@]1(NC(=O)c2ccc3c(c2)c(N2CCC[C@H]2/C=C/O)nn3-c2cccc(OC(F)F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide?
The InChIKey is FSTIHQROINRYDG-LJQOEEQKSA-N. The full InChI is InChI=1S/C26H28F2N4O5S/c1-26(10-13-38(35,36)16-26)29-24(34)17-7-8-22-21(14-17)23(31-11-3-5-18(31)9-12-33)30-32(22)19-4-2-6-20(15-19)37-25(27)28/h2,4,6-9,12,14-15,18,25,33H,3,5,10-11,13,16H2,1H3,(H,29,34)/b12-9+/t18-,26-/m0/s1.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide?
1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide is sourced from PubChem (CID 162359478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).