Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate

C₃₇H₄₀F₂N₆O₅ — CID 118347825

About Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate

Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 118347825) has the molecular formula C₃₇H₄₀F₂N₆O₅ and a molecular weight of 686.76 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
• PubChem CID: 118347825
• Molecular Formula: C₃₇H₄₀F₂N₆O₅
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.30
• IUPAC Name: tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C37H40F2N6O5/c1-37(2,3)50-36(47)41-23-8-7-15-44(20-23)24-12-14-32(40-18-24)43-29-17-28(33-26(38)9-6-10-27(33)39)42-30-21-45(35(46)34(29)30)19-22-11-13-25(48-4)16-31(22)49-5/h6,9-14,16-18,23H,7-8,15,19-21H2,1-5H3,(H,41,47)(H,40,42,43)/t23-/m1/s1
• InChIKey: ONBJJSJJNPXSOV-HSZRJFAPSA-N
• XLogP: 6.83
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?

The IUPAC name of Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate (CID 118347825) is tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)cn4)c3C2=O)c(OC)c1.

What is the InChIKey of Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?

The InChIKey is ONBJJSJJNPXSOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H40F2N6O5/c1-37(2,3)50-36(47)41-23-8-7-15-44(20-23)24-12-14-32(40-18-24)43-29-17-28(33-26(38)9-6-10-27(33)39)42-30-21-45(35(46)34(29)30)19-22-11-13-25(48-4)16-31(22)49-5/h6,9-14,16-18,23H,7-8,15,19-21H2,1-5H3,(H,41,47)(H,40,42,43)/t23-/m1/s1.

What are the key properties of Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?

Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 686.76 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 118347825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118347825 — identifiers, structure, computed properties (public domain)

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