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

C17H22BrN5O2 — CID 97266285

IUPAC(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
InChIInChI=1S/C17H22BrN5O2/c1-22(2)7-3-6-19-17(25)11-8-15(24)23(10-11)16-13-5-4-12(18)9-14(13)20-21-16/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,19,25)(H,20,21)/t11-/m1/s1
InChIKeyATCIJSHDADKNSE-LLVKDONJSA-N
MW408.30 g/mol
LogP1.75
Rot. Bonds6

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

(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97266285) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97266285
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Name(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)CCCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
InChIInChI=1S/C17H22BrN5O2/c1-22(2)7-3-6-19-17(25)11-8-15(24)23(10-11)16-13-5-4-12(18)9-14(13)20-21-16/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,19,25)(H,20,21)/t11-/m1/s1
InChIKeyATCIJSHDADKNSE-LLVKDONJSA-N
XLogP1.75
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-1H-indazol-3-yl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 71708610
1-(6-bromo-1H-indazol-3-yl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 71707692
1-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 113188046
(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-(1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 71827648
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 126417916
(3R)-N-(2-hydroxyethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 97266662
1-(6-bromo-1H-indazol-3-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
CID 71706748
1-(1H-indazol-3-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 71701607
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-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 91903482
1-(6-bromo-1H-indazol-3-yl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71704275

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide (CID 97266285) is (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide is CN(C)CCCNC(=O)[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-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ATCIJSHDADKNSE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c1-22(2)7-3-6-19-17(25)11-8-15(24)23(10-11)16-13-5-4-12(18)9-14(13)20-21-16/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,19,25)(H,20,21)/t11-/m1/s1.
What are the key properties of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97266285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).