tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate

C41H42FN5O4S — CID 90030643

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C41H42FN5O4S/c1-27-9-15-35(16-10-27)52(49,50)47-26-38(37-25-46(44-28(37)2)24-29-7-6-8-34(42)21-29)36-22-33(23-43-39(36)47)31-13-11-30(12-14-31)32-17-19-45(20-18-32)40(48)51-41(3,4)5/h6-16,21-23,25-26,32H,17-20,24H2,1-5H3
InChIKeyVKEDTIVBEGYULI-UHFFFAOYSA-N
MW719.88 g/mol
LogP8.72
Rot. Bonds7

About tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate (PubChem CID 90030643) has the molecular formula C41H42FN5O4S and a molecular weight of 719.88 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
PubChem CID90030643
Molecular FormulaC41H42FN5O4S
Molecular Weight719.88 g/mol
Exact Mass719.29
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C41H42FN5O4S/c1-27-9-15-35(16-10-27)52(49,50)47-26-38(37-25-46(44-28(37)2)24-29-7-6-8-34(42)21-29)36-22-33(23-43-39(36)47)31-13-11-30(12-14-31)32-17-19-45(20-18-32)40(48)51-41(3,4)5/h6-16,21-23,25-26,32H,17-20,24H2,1-5H3
InChIKeyVKEDTIVBEGYULI-UHFFFAOYSA-N
XLogP8.72
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-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 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate (CID 90030643) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is VKEDTIVBEGYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O4S/c1-27-9-15-35(16-10-27)52(49,50)47-26-38(37-25-46(44-28(37)2)24-29-7-6-8-34(42)21-29)36-22-33(23-43-39(36)47)31-13-11-30(12-14-31)32-17-19-45(20-18-32)40(48)51-41(3,4)5/h6-16,21-23,25-26,32H,17-20,24H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 719.88 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90030643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).