tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate

C33H35F2N7O4S — CID 136634284

IUPACtert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccn(Cc6cc(F)cc(F)c6)n5)c4c3)cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C33H35F2N7O4S/c1-33(2,3)46-32(43)41-11-9-40(10-12-41)30-6-5-22(16-29(30)39-47(4,44)45)23-15-26-27(19-37-31(26)36-18-23)28-7-8-42(38-28)20-21-13-24(34)17-25(35)14-21/h5-8,13-19,39H,9-12,20H2,1-4H3,(H,36,37)
InChIKeyXCAALUMHCIPOQM-UHFFFAOYSA-N
MW663.75 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate (PubChem CID 136634284) has the molecular formula C33H35F2N7O4S and a molecular weight of 663.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate
PubChem CID136634284
Molecular FormulaC33H35F2N7O4S
Molecular Weight663.75 g/mol
Exact Mass663.24
IUPAC Nametert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccn(Cc6cc(F)cc(F)c6)n5)c4c3)cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C33H35F2N7O4S/c1-33(2,3)46-32(43)41-11-9-40(10-12-41)30-6-5-22(16-29(30)39-47(4,44)45)23-15-26-27(19-37-31(26)36-18-23)28-7-8-42(38-28)20-21-13-24(34)17-25(35)14-21/h5-8,13-19,39H,9-12,20H2,1-4H3,(H,36,37)
InChIKeyXCAALUMHCIPOQM-UHFFFAOYSA-N
XLogP5.85
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate (CID 136634284) is tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccn(Cc6cc(F)cc(F)c6)n5)c4c3)cc2NS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate?
The InChIKey is XCAALUMHCIPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O4S/c1-33(2,3)46-32(43)41-11-9-40(10-12-41)30-6-5-22(16-29(30)39-47(4,44)45)23-15-26-27(19-37-31(26)36-18-23)28-7-8-42(38-28)20-21-13-24(34)17-25(35)14-21/h5-8,13-19,39H,9-12,20H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate has a molecular weight of 663.75 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 136634284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).