5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid

C18H21BrN4O5 — CID 67220563

IUPAC5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1nn(C(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C18H21BrN4O5/c1-18(2,3)28-17(27)22-8-4-5-13(22)15(24)20-14-11-9-10(19)6-7-12(11)23(21-14)16(25)26/h6-7,9,13H,4-5,8H2,1-3H3,(H,25,26)(H,20,21,24)
InChIKeyAFIPGJRCSIFWDI-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.66
Rot. Bonds2

About 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid

5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid (PubChem CID 67220563) has the molecular formula C18H21BrN4O5 and a molecular weight of 453.29 g/mol. Its IUPAC name is 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
PubChem CID67220563
Molecular FormulaC18H21BrN4O5
Molecular Weight453.29 g/mol
Exact Mass452.07
IUPAC Name5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1nn(C(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C18H21BrN4O5/c1-18(2,3)28-17(27)22-8-4-5-13(22)15(24)20-14-11-9-10(19)6-7-12(11)23(21-14)16(25)26/h6-7,9,13H,4-5,8H2,1-3H3,(H,25,26)(H,20,21,24)
InChIKeyAFIPGJRCSIFWDI-UHFFFAOYSA-N
XLogP3.66
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 89467227
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 156529148
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid?
The IUPAC name of 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid (CID 67220563) is 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1nn(C(=O)O)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid?
The InChIKey is AFIPGJRCSIFWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O5/c1-18(2,3)28-17(27)22-8-4-5-13(22)15(24)20-14-11-9-10(19)6-7-12(11)23(21-14)16(25)26/h6-7,9,13H,4-5,8H2,1-3H3,(H,25,26)(H,20,21,24).
What are the key properties of 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid?
5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid has a molecular weight of 453.29 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 67220563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).