tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C19H23BrClFN4O4 — CID 155684485

IUPACtert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCn1cc2c(Br)c(Cl)c(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)c2n1
InChIInChI=1S/C19H23BrClFN4O4/c1-19(2,3)30-18(29)25-5-6-26(10(7-25)9-27)17(28)12-15(22)14(21)13(20)11-8-24(4)23-16(11)12/h8,10,27H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyAJOPEANNSPXMTJ-SNVBAGLBSA-N
MW505.77 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 155684485) has the molecular formula C19H23BrClFN4O4 and a molecular weight of 505.77 g/mol. Its IUPAC name is tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID155684485
Molecular FormulaC19H23BrClFN4O4
Molecular Weight505.77 g/mol
Exact Mass504.06
IUPAC Nametert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCn1cc2c(Br)c(Cl)c(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)c2n1
InChIInChI=1S/C19H23BrClFN4O4/c1-19(2,3)30-18(29)25-5-6-26(10(7-25)9-27)17(28)12-15(22)14(21)13(20)11-8-24(4)23-16(11)12/h8,10,27H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyAJOPEANNSPXMTJ-SNVBAGLBSA-N
XLogP3.18
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
CID 155684160
tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
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2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
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tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 175572295
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 155684485) is tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate is Cn1cc2c(Br)c(Cl)c(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)c2n1.
What is the InChIKey of tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is AJOPEANNSPXMTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H23BrClFN4O4/c1-19(2,3)30-18(29)25-5-6-26(10(7-25)9-27)17(28)12-15(22)14(21)13(20)11-8-24(4)23-16(11)12/h8,10,27H,5-7,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 505.77 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155684485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).