tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate

C39H35F2N5O6S — CID 59362379

About tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate

tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate (PubChem CID 59362379) has the molecular formula C39H35F2N5O6S and a molecular weight of 739.80 g/mol. Its IUPAC name is tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate
• PubChem CID: 59362379
• Molecular Formula: C39H35F2N5O6S
• Molecular Weight: 739.80 g/mol
• Exact Mass: 739.23
• IUPAC Name: tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cnc2c(c1)c(-c1cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H35F2N5O6S/c1-39(2,3)52-38(49)44-22-27-18-31-32(24-46(35(31)42-21-27)53(50,51)29-11-5-4-6-12-29)28-10-7-9-25(17-28)20-43-36(47)30-13-8-16-45(37(30)48)23-26-14-15-33(40)34(41)19-26/h4-19,21,24H,20,22-23H2,1-3H3,(H,43,47)(H,44,49)
• InChIKey: KEBMLGPEPAJFIU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.80
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate (CID 59362379) is tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc2c(c1)c(-c1cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate?

The InChIKey is KEBMLGPEPAJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N5O6S/c1-39(2,3)52-38(49)44-22-27-18-31-32(24-46(35(31)42-21-27)53(50,51)29-11-5-4-6-12-29)28-10-7-9-25(17-28)20-43-36(47)30-13-8-16-45(37(30)48)23-26-14-15-33(40)34(41)19-26/h4-19,21,24H,20,22-23H2,1-3H3,(H,43,47)(H,44,49).

What are the key properties of tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate?

tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate has a molecular weight of 739.80 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(benzenesulfonyl)-3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 59362379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).