tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate

C37H39ClF2N6O5 — CID 137076375

About tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 137076375) has the molecular formula C37H39ClF2N6O5 and a molecular weight of 721.21 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate
• PubChem CID: 137076375
• Molecular Formula: C37H39ClF2N6O5
• Molecular Weight: 721.21 g/mol
• Exact Mass: 720.26
• IUPAC Name: tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cc(Nc5ccc(N6CCCC(NC(=O)OC(C)(C)C)C6)cn5)cc4F)cc(Cl)c3c2O)c(OC)c1
• InChI: InChI=1S/C37H39ClF2N6O5/c1-37(2,3)51-36(48)43-22-7-6-12-45(19-22)24-9-11-32(41-17-24)42-23-13-27(39)34(28(40)14-23)29-16-26(38)33-30(44-29)20-46(35(33)47)18-21-8-10-25(49-4)15-31(21)50-5/h8-11,13-17,20,22,47H,6-7,12,18-19H2,1-5H3,(H,41,42)(H,43,48)
• InChIKey: JIYBDDXUVZITBA-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 123.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.21
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate (CID 137076375) is tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate is COc1ccc(Cn2cc3nc(-c4c(F)cc(Nc5ccc(N6CCCC(NC(=O)OC(C)(C)C)C6)cn5)cc4F)cc(Cl)c3c2O)c(OC)c1.

What is the InChIKey of tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate?

The InChIKey is JIYBDDXUVZITBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF2N6O5/c1-37(2,3)51-36(48)43-22-7-6-12-45(19-22)24-9-11-32(41-17-24)42-23-13-27(39)34(28(40)14-23)29-16-26(38)33-30(44-29)20-46(35(33)47)18-21-8-10-25(49-4)15-31(21)50-5/h8-11,13-17,20,22,47H,6-7,12,18-19H2,1-5H3,(H,41,42)(H,43,48).

What are the key properties of tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 721.21 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-[4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluoroanilino]-3-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 137076375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).