tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate

C33H38FN5O4 — CID 68749682

IUPACtert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(F)cc2)c2cncc(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2)CC1
InChIInChI=1S/C33H38FN5O4/c1-32(2,3)42-30(40)38-15-13-37(14-16-38)29(22-7-10-27(34)11-8-22)26-18-24(19-35-20-26)23-9-12-28-25(17-23)21-36-39(28)31(41)43-33(4,5)6/h7-12,17-21,29H,13-16H2,1-6H3
InChIKeyGXYRESINJCTHQW-UHFFFAOYSA-N
MW587.70 g/mol
LogP6.66
Rot. Bonds4

About tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate

tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate (PubChem CID 68749682) has the molecular formula C33H38FN5O4 and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate
PubChem CID68749682
Molecular FormulaC33H38FN5O4
Molecular Weight587.70 g/mol
Exact Mass587.29
IUPAC Nametert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(F)cc2)c2cncc(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2)CC1
InChIInChI=1S/C33H38FN5O4/c1-32(2,3)42-30(40)38-15-13-37(14-16-38)29(22-7-10-27(34)11-8-22)26-18-24(19-35-20-26)23-9-12-28-25(17-23)21-36-39(28)31(41)43-33(4,5)6/h7-12,17-21,29H,13-16H2,1-6H3
InChIKeyGXYRESINJCTHQW-UHFFFAOYSA-N
XLogP6.66
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate (CID 68749682) is tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccc(F)cc2)c2cncc(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2)CC1.
What is the InChIKey of tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate?
The InChIKey is GXYRESINJCTHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O4/c1-32(2,3)42-30(40)38-15-13-37(14-16-38)29(22-7-10-27(34)11-8-22)26-18-24(19-35-20-26)23-9-12-28-25(17-23)21-36-39(28)31(41)43-33(4,5)6/h7-12,17-21,29H,13-16H2,1-6H3.
What are the key properties of tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate?
tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate is sourced from PubChem (CID 68749682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).