tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate

C34H41FN4O3 — CID 169209502

IUPACtert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC2(F)COC2)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C34H41FN4O3/c1-23-17-24(2)31-28(12-16-38(31)32(40)42-33(3,4)5)29(23)18-26-11-15-37(20-34(35)21-41-22-34)19-30(26)25-7-9-27(10-8-25)39-14-6-13-36-39/h6-10,12-14,16-17,26,30H,11,15,18-22H2,1-5H3/t26-,30-/m0/s1
InChIKeyUTXGKHIGOQGCQX-YZNIXAGQSA-N
MW572.73 g/mol
LogP6.61
Rot. Bonds6

About tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate

tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate (PubChem CID 169209502) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
PubChem CID169209502
Molecular FormulaC34H41FN4O3
Molecular Weight572.73 g/mol
Exact Mass572.32
IUPAC Nametert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC2(F)COC2)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C34H41FN4O3/c1-23-17-24(2)31-28(12-16-38(31)32(40)42-33(3,4)5)29(23)18-26-11-15-37(20-34(35)21-41-22-34)19-30(26)25-7-9-27(10-8-25)39-14-6-13-36-39/h6-10,12-14,16-17,26,30H,11,15,18-22H2,1-5H3/t26-,30-/m0/s1
InChIKeyUTXGKHIGOQGCQX-YZNIXAGQSA-N
XLogP6.61
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
3-{4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-oxazolidin-2-one
CID 118660893
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)indole
CID 71508683
Tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
CID 169095356
US20250115583, Example 123
CID 168960997
US20250115583, Example 122
CID 168961075
US20250115583, Example 125
CID 169012447
US20250115583, Example 118
CID 169012506
4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
CID 169209686
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate (CID 169209502) is tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate is Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC2(F)COC2)C[C@H]1c1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The InChIKey is UTXGKHIGOQGCQX-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H41FN4O3/c1-23-17-24(2)31-28(12-16-38(31)32(40)42-33(3,4)5)29(23)18-26-11-15-37(20-34(35)21-41-22-34)19-30(26)25-7-9-27(10-8-25)39-14-6-13-36-39/h6-10,12-14,16-17,26,30H,11,15,18-22H2,1-5H3/t26-,30-/m0/s1.
What are the key properties of tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate has a molecular weight of 572.73 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R,4R)-1-[(3-fluorooxetan-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 169209502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).