7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

C44H44F2N8O4 — CID 177261782

IUPAC7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(CN2Cc3nc(Nc4cnc(-c5ccnc6c5ccn6C)c5c4C(=O)N(Cc4ccc(OC)cc4OC)C5)ccc3N3CCC(F)(F)CC3C2)cc1
InChIInChI=1S/C44H44F2N8O4/c1-51-17-14-33-32(13-16-47-42(33)51)41-34-25-53(23-28-7-10-31(57-3)19-38(28)58-4)43(55)40(34)35(21-48-41)49-39-12-11-37-36(50-39)26-52(22-27-5-8-30(56-2)9-6-27)24-29-20-44(45,46)15-18-54(29)37/h5-14,16-17,19,21,29H,15,18,20,22-26H2,1-4H3,(H,49,50)
InChIKeyAMYLEIJQFBIGGP-UHFFFAOYSA-N
MW786.88 g/mol
LogP7.58
Rot. Bonds10

About 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 177261782) has the molecular formula C44H44F2N8O4 and a molecular weight of 786.88 g/mol. Its IUPAC name is 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID177261782
Molecular FormulaC44H44F2N8O4
Molecular Weight786.88 g/mol
Exact Mass786.35
IUPAC Name7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(CN2Cc3nc(Nc4cnc(-c5ccnc6c5ccn6C)c5c4C(=O)N(Cc4ccc(OC)cc4OC)C5)ccc3N3CCC(F)(F)CC3C2)cc1
InChIInChI=1S/C44H44F2N8O4/c1-51-17-14-33-32(13-16-47-42(33)51)41-34-25-53(23-28-7-10-31(57-3)19-38(28)58-4)43(55)40(34)35(21-48-41)49-39-12-11-37-36(50-39)26-52(22-27-5-8-30(56-2)9-6-27)24-29-20-44(45,46)15-18-54(29)37/h5-14,16-17,19,21,29H,15,18,20,22-26H2,1-4H3,(H,49,50)
InChIKeyAMYLEIJQFBIGGP-UHFFFAOYSA-N
XLogP7.58
TPSA110.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Related Compounds

4-[6-[[9-[[5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370913
4-[7-[[9-[[5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370943
4-[6-[[9-[[5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176371072
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,6-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937218
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937808
4-(8-((2,4-dimethoxybenzyl)amino)-3-((6S,8aS)-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727872
4-(8-((2,4-dimethoxybenzyl)amino)-3-((3S,6S)-6-(hydroxymethyl)piperidin-3-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727873
4-(8-((2,4-dimethoxybenzyl)amino)-3-((6R,8aR)-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727874
4-(8-((2,4-dimethoxybenzyl)amino)-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-(2-methoxyethoxy)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727902
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90283707
((2S,5S)-5-(8-((2,4-dimethoxybenzyl)amino)-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidin-2-yl)methyl acetate
CID 90283865
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(3-oxo-1,5-dihydro-[1,3]oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90303799

Frequently Asked Questions

What is the IUPAC name of 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 177261782) is 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(CN2Cc3nc(Nc4cnc(-c5ccnc6c5ccn6C)c5c4C(=O)N(Cc4ccc(OC)cc4OC)C5)ccc3N3CCC(F)(F)CC3C2)cc1.
What is the InChIKey of 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is AMYLEIJQFBIGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N8O4/c1-51-17-14-33-32(13-16-47-42(33)51)41-34-25-53(23-28-7-10-31(57-3)19-38(28)58-4)43(55)40(34)35(21-48-41)49-39-12-11-37-36(50-39)26-52(22-27-5-8-30(56-2)9-6-27)24-29-20-44(45,46)15-18-54(29)37/h5-14,16-17,19,21,29H,15,18,20,22-26H2,1-4H3,(H,49,50).
What are the key properties of 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 786.88 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[13,13-difluoro-9-[(4-methoxyphenyl)methyl]-1,6,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 177261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).