(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

C23H23BrN6O2 — CID 97489994

IUPAC(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23BrN6O2/c1-12(2)20(21-25-16-5-3-4-6-17(16)26-21)27-23(32)13-9-19(31)30(11-13)22-15-8-7-14(24)10-18(15)28-29-22/h3-8,10,12-13,20H,9,11H2,1-2H3,(H,25,26)(H,27,32)(H,28,29)/t13-,20-/m0/s1
InChIKeySXSNGSDVRZLMBS-RBZFPXEDSA-N
MW495.38 g/mol
LogP4.07
Rot. Bonds5

About (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 97489994) has the molecular formula C23H23BrN6O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID97489994
Molecular FormulaC23H23BrN6O2
Molecular Weight495.38 g/mol
Exact Mass494.11
IUPAC Name(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23BrN6O2/c1-12(2)20(21-25-16-5-3-4-6-17(16)26-21)27-23(32)13-9-19(31)30(11-13)22-15-8-7-14(24)10-18(15)28-29-22/h3-8,10,12-13,20H,9,11H2,1-2H3,(H,25,26)(H,27,32)(H,28,29)/t13-,20-/m0/s1
InChIKeySXSNGSDVRZLMBS-RBZFPXEDSA-N
XLogP4.07
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9115666
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 91823010
(3R)-1-(1H-indazol-3-yl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 97264841
1-(6-bromo-1H-indazol-3-yl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 71707692
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 126417916
1-(6-bromo-1H-indazol-3-yl)-5-oxo-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 71707774
(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 124855184
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9113859
(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
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-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97266285

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 97489994) is (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide is CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SXSNGSDVRZLMBS-RBZFPXEDSA-N. The full InChI is InChI=1S/C23H23BrN6O2/c1-12(2)20(21-25-16-5-3-4-6-17(16)26-21)27-23(32)13-9-19(31)30(11-13)22-15-8-7-14(24)10-18(15)28-29-22/h3-8,10,12-13,20H,9,11H2,1-2H3,(H,25,26)(H,27,32)(H,28,29)/t13-,20-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-bromo-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97489994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).