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

C34H36F2N6O4S — CID 136960275

IUPACtert-butyl 4-[4-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(methanesulfonamido)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4[nH]cc(-c5ccn(Cc6cc(F)cc(F)c6)n5)c4c3)cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C34H36F2N6O4S/c1-34(2,3)46-33(43)41-10-7-22(8-11-41)27-6-5-23(16-31(27)40-47(4,44)45)24-15-28-29(19-38-32(28)37-18-24)30-9-12-42(39-30)20-21-13-25(35)17-26(36)14-21/h5-6,9,12-19,22,40H,7-8,10-11,20H2,1-4H3,(H,37,38)
InChIKeyGCWQUTNGFWCADK-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.91
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]piperidine-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]piperidine-1-carboxylate (PubChem CID 136960275) has the molecular formula C34H36F2N6O4S and a molecular weight of 662.76 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]piperidine-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]piperidine-1-carboxylate
PubChem CID136960275
Molecular FormulaC34H36F2N6O4S
Molecular Weight662.76 g/mol
Exact Mass662.25
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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4[nH]cc(-c5ccn(Cc6cc(F)cc(F)c6)n5)c4c3)cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C34H36F2N6O4S/c1-34(2,3)46-33(43)41-10-7-22(8-11-41)27-6-5-23(16-31(27)40-47(4,44)45)24-15-28-29(19-38-32(28)37-18-24)30-9-12-42(39-30)20-21-13-25(35)17-26(36)14-21/h5-6,9,12-19,22,40H,7-8,10-11,20H2,1-4H3,(H,37,38)
InChIKeyGCWQUTNGFWCADK-UHFFFAOYSA-N
XLogP6.91
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]piperidine-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]piperidine-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]piperidine-1-carboxylate (CID 136960275) 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]piperidine-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]piperidine-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]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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]piperidine-1-carboxylate?
The InChIKey is GCWQUTNGFWCADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O4S/c1-34(2,3)46-33(43)41-10-7-22(8-11-41)27-6-5-23(16-31(27)40-47(4,44)45)24-15-28-29(19-38-32(28)37-18-24)30-9-12-42(39-30)20-21-13-25(35)17-26(36)14-21/h5-6,9,12-19,22,40H,7-8,10-11,20H2,1-4H3,(H,37,38).
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]piperidine-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]piperidine-1-carboxylate has a molecular weight of 662.76 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]piperidine-1-carboxylate is sourced from PubChem (CID 136960275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).