6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide

C30H27F2N5O4 — CID 137032767

IUPAC6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1
InChIInChI=1S/C30H27F2N5O4/c1-4-33-29(38)17-9-11-26(34-14-17)36-23-13-22(27-20(31)6-5-7-21(27)32)35-24-16-37(30(39)28(23)24)15-18-8-10-19(40-2)12-25(18)41-3/h5-14,16,39H,4,15H2,1-3H3,(H,33,38)(H,34,36)
InChIKeyAOHOXNXAEXDXOD-UHFFFAOYSA-N
MW559.57 g/mol
LogP5.64
Rot. Bonds9

About 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (PubChem CID 137032767) has the molecular formula C30H27F2N5O4 and a molecular weight of 559.57 g/mol. Its IUPAC name is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
PubChem CID137032767
Molecular FormulaC30H27F2N5O4
Molecular Weight559.57 g/mol
Exact Mass559.20
IUPAC Name6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1
InChIInChI=1S/C30H27F2N5O4/c1-4-33-29(38)17-9-11-26(34-14-17)36-23-13-22(27-20(31)6-5-7-21(27)32)35-24-16-37(30(39)28(23)24)15-18-8-10-19(40-2)12-25(18)41-3/h5-14,16,39H,4,15H2,1-3H3,(H,33,38)(H,34,36)
InChIKeyAOHOXNXAEXDXOD-UHFFFAOYSA-N
XLogP5.64
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxybenzyl)-4-[(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)methyl]benzamide
CID 16019049
(4-Fluorophenyl)-[4-[2-(4-methoxy-2-phenylmethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
CID 168281934
N-(4-Fluorophenyl)-6-(3-{[(2-hydroxy-4-methoxyphenyl)methyl]amino}pyrrolidin-1-YL)pyridine-3-carboxamide
CID 53181300
N-(3-Fluorophenyl)-6-(3-{[(2-hydroxy-4-methoxyphenyl)methyl]amino}pyrrolidin-1-YL)pyridine-3-carboxamide
CID 53181307
2-[[7-(2,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide
CID 137639681
4-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indolizine-10-carboxamide
CID 39071247
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)propanamide
CID 45106538
N-(pyridin-3-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 11237697
N-ethyl-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 11271023
N-[2-(dimethylamino)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 11352519
N-(3-methoxypropyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 11432018
[4-(4-Fluoro-3-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone
CID 57840871

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (CID 137032767) is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1.
What is the InChIKey of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
The InChIKey is AOHOXNXAEXDXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O4/c1-4-33-29(38)17-9-11-26(34-14-17)36-23-13-22(27-20(31)6-5-7-21(27)32)35-24-16-37(30(39)28(23)24)15-18-8-10-19(40-2)12-25(18)41-3/h5-14,16,39H,4,15H2,1-3H3,(H,33,38)(H,34,36).
What are the key properties of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide?
6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide has a molecular weight of 559.57 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 137032767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).