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

IUPACtert-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
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)cn4)c3C2=O)c(OC)c1
InChIInChI=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
InChIKeyONBJJSJJNPXSOV-HSZRJFAPSA-N
MW686.76 g/mol
LogP6.83
Rot. Bonds9

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 Nametert-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 CID118347825
Molecular FormulaC37H40F2N6O5
Molecular Weight686.76 g/mol
Exact Mass686.30
IUPAC Nametert-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
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)cn4)c3C2=O)c(OC)c1
InChIInChI=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
InChIKeyONBJJSJJNPXSOV-HSZRJFAPSA-N
XLogP6.83
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).