tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate

C29H32F3N7O4S — CID 67329867

About tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate

tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 67329867) has the molecular formula C29H32F3N7O4S and a molecular weight of 631.68 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
• PubChem CID: 67329867
• Molecular Formula: C29H32F3N7O4S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.22
• IUPAC Name: tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC(F)(F)F)C1CCN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H32F3N7O4S/c1-28(2,3)43-27(40)38(16-12-29(30,31)32)19-11-15-37(17-19)23-10-14-34-25-24(23)21(22-9-13-35-26(33)36-22)18-39(25)44(41,42)20-7-5-4-6-8-20/h4-10,13-14,18-19H,11-12,15-17H2,1-3H3,(H2,33,35,36)
• InChIKey: IOMZQJSZXLWSEP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

The IUPAC name of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate (CID 67329867) is tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCC(F)(F)F)C1CCN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

The InChIKey is IOMZQJSZXLWSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4S/c1-28(2,3)43-27(40)38(16-12-29(30,31)32)19-11-15-37(17-19)23-10-14-34-25-24(23)21(22-9-13-35-26(33)36-22)18-39(25)44(41,42)20-7-5-4-6-8-20/h4-10,13-14,18-19H,11-12,15-17H2,1-3H3,(H2,33,35,36).

What are the key properties of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 631.68 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 67329867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).