tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate

C35H35F2N5O4S — CID 123797672

About tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (PubChem CID 123797672) has the molecular formula C35H35F2N5O4S and a molecular weight of 659.76 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
• PubChem CID: 123797672
• Molecular Formula: C35H35F2N5O4S
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.24
• IUPAC Name: tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)c2cc(-c3c(F)cccc3F)nc3c(-c4cncc(N(C(=O)OC(C)(C)C)C5CCNCC5)c4)c[nH]c23)cc1
• InChI: InChI=1S/C35H35F2N5O4S/c1-21-8-10-25(11-9-21)47(44,45)30-17-29(31-27(36)6-5-7-28(31)37)41-32-26(20-40-33(30)32)22-16-24(19-39-18-22)42(23-12-14-38-15-13-23)34(43)46-35(2,3)4/h5-11,16-20,23,38,40H,12-15H2,1-4H3
• InChIKey: KJPDETFMHWXIMO-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?

The IUPAC name of tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (CID 123797672) is tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?

The canonical SMILES for tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is Cc1ccc(S(=O)(=O)c2cc(-c3c(F)cccc3F)nc3c(-c4cncc(N(C(=O)OC(C)(C)C)C5CCNCC5)c4)c[nH]c23)cc1.

What is the InChIKey of tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?

The InChIKey is KJPDETFMHWXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O4S/c1-21-8-10-25(11-9-21)47(44,45)30-17-29(31-27(36)6-5-7-28(31)37)41-32-26(20-40-33(30)32)22-16-24(19-39-18-22)42(23-12-14-38-15-13-23)34(43)46-35(2,3)4/h5-11,16-20,23,38,40H,12-15H2,1-4H3.

What are the key properties of tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?

tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate has a molecular weight of 659.76 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123797672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).