tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate

C27H30FN5O4 — CID 166173811

IUPACtert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc(C(=O)Nc3cc(F)c4cn(C)nc4c3)c2o1
InChIInChI=1S/C27H30FN5O4/c1-16-12-19-23(32-8-10-33(11-9-32)26(35)37-27(2,3)4)7-6-18(24(19)36-16)25(34)29-17-13-21(28)20-15-31(5)30-22(20)14-17/h6-7,12-15H,8-11H2,1-5H3,(H,29,34)
InChIKeyBTYHHZVEQMVQOT-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate (PubChem CID 166173811) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate
PubChem CID166173811
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc(C(=O)Nc3cc(F)c4cn(C)nc4c3)c2o1
InChIInChI=1S/C27H30FN5O4/c1-16-12-19-23(32-8-10-33(11-9-32)26(35)37-27(2,3)4)7-6-18(24(19)36-16)25(34)29-17-13-21(28)20-15-31(5)30-22(20)14-17/h6-7,12-15H,8-11H2,1-5H3,(H,29,34)
InChIKeyBTYHHZVEQMVQOT-UHFFFAOYSA-N
XLogP5.08
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate
CID 170380641
tert-butyl 4-[7-[(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylindazol-4-yl]piperazine-1-carboxylate
CID 167501543
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
CID 156888251
tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate
CID 175593388
tert-butyl 4-(7-carbamoyl-2-methylindazol-4-yl)piperazine-1-carboxylate
CID 167501698
tert-butyl 4-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]methyl]-7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]indazol-4-yl]piperazine-1-carboxylate;hydrofluoride
CID 171854224
tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-methylcarbamoyl]-2-methylindazol-4-yl]piperazine-1-carboxylate
CID 167501943
tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate
CID 167500169
tert-butyl 4-[8-[(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate
CID 166522143
tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate
CID 176741539
N-[4-fluoro-2-(methoxymethyl)-1,3-benzoxazol-6-yl]-2-methyl-4-piperazin-1-ylindazole-7-carboxamide
CID 167500840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate (CID 166173811) is tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc(C(=O)Nc3cc(F)c4cn(C)nc4c3)c2o1.
What is the InChIKey of tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate?
The InChIKey is BTYHHZVEQMVQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-16-12-19-23(32-8-10-33(11-9-32)26(35)37-27(2,3)4)7-6-18(24(19)36-16)25(34)29-17-13-21(28)20-15-31(5)30-22(20)14-17/h6-7,12-15H,8-11H2,1-5H3,(H,29,34).
What are the key properties of tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166173811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).