tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C39H47N7O6S — CID 90030733

IUPACtert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(CCc5ccccc5)c3)cn4C(=O)OC(C)(C)C)cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C39H47N7O6S/c1-38(2,3)51-36(47)44-19-17-43(18-20-44)34-14-13-28(22-33(34)42-53(7,49)50)29-21-31-32(26-46(35(31)40-23-29)37(48)52-39(4,5)6)30-24-41-45(25-30)16-15-27-11-9-8-10-12-27/h8-14,21-26,42H,15-20H2,1-7H3
InChIKeyBYZICPIZXIDNRE-UHFFFAOYSA-N
MW741.92 g/mol
LogP7.02
Rot. Bonds8

About tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 90030733) has the molecular formula C39H47N7O6S and a molecular weight of 741.92 g/mol. Its IUPAC name is tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID90030733
Molecular FormulaC39H47N7O6S
Molecular Weight741.92 g/mol
Exact Mass741.33
IUPAC Nametert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(CCc5ccccc5)c3)cn4C(=O)OC(C)(C)C)cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C39H47N7O6S/c1-38(2,3)51-36(47)44-19-17-43(18-20-44)34-14-13-28(22-33(34)42-53(7,49)50)29-21-31-32(26-46(35(31)40-23-29)37(48)52-39(4,5)6)30-24-41-45(25-30)16-15-27-11-9-8-10-12-27/h8-14,21-26,42H,15-20H2,1-7H3
InChIKeyBYZICPIZXIDNRE-UHFFFAOYSA-N
XLogP7.02
TPSA140.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 90030733) is tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3cnn(CCc5ccccc5)c3)cn4C(=O)OC(C)(C)C)cc2NS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is BYZICPIZXIDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O6S/c1-38(2,3)51-36(47)44-19-17-43(18-20-44)34-14-13-28(22-33(34)42-53(7,49)50)29-21-31-32(26-46(35(31)40-23-29)37(48)52-39(4,5)6)30-24-41-45(25-30)16-15-27-11-9-8-10-12-27/h8-14,21-26,42H,15-20H2,1-7H3.
What are the key properties of tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 741.92 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(methanesulfonamido)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 90030733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).