(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

C16H17BrN4O4S — CID 97264798

IUPAC(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
InChIInChI=1S/C16H17BrN4O4S/c17-10-1-2-12-13(6-10)19-20-15(12)21-7-9(5-14(21)22)16(23)18-11-3-4-26(24,25)8-11/h1-2,6,9,11H,3-5,7-8H2,(H,18,23)(H,19,20)/t9-,11-/m1/s1
InChIKeyJUPDMYVKJPXHNZ-MWLCHTKSSA-N
MW441.31 g/mol
LogP0.98
Rot. Bonds3

About (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97264798) has the molecular formula C16H17BrN4O4S and a molecular weight of 441.31 g/mol. Its IUPAC name is (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97264798
Molecular FormulaC16H17BrN4O4S
Molecular Weight441.31 g/mol
Exact Mass440.02
IUPAC Name(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
InChIInChI=1S/C16H17BrN4O4S/c17-10-1-2-12-13(6-10)19-20-15(12)21-7-9(5-14(21)22)16(23)18-11-3-4-26(24,25)8-11/h1-2,6,9,11H,3-5,7-8H2,(H,18,23)(H,19,20)/t9-,11-/m1/s1
InChIKeyJUPDMYVKJPXHNZ-MWLCHTKSSA-N
XLogP0.98
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bromo-1H-indazol-3-yl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71704275
1-(6-bromo-1H-indazol-3-yl)-5-oxo-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 71707774
1-(6-bromo-1H-indazol-3-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
CID 71706748
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-(1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 97426876
1-(6-bromo-1H-indazol-3-yl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 71707692
1-(6-bromo-1H-indazol-3-yl)-N-(1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 71827648
1-(2-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952895
(3R)-N-cyclohexyl-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 97264665
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97266285
1-(6-bromo-1H-indazol-3-yl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 71708610
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94015320
1-(6-bromo-1H-indazol-3-yl)-N-(6-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 71700619

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 97264798) is (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1.
What is the InChIKey of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JUPDMYVKJPXHNZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H17BrN4O4S/c17-10-1-2-12-13(6-10)19-20-15(12)21-7-9(5-14(21)22)16(23)18-11-3-4-26(24,25)8-11/h1-2,6,9,11H,3-5,7-8H2,(H,18,23)(H,19,20)/t9-,11-/m1/s1.
What are the key properties of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 441.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97264798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).