2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one

C68H81F2N9O11 — CID 160863433

IUPAC2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@@H]3CN(C)C[C@H]3c3ccccc3)nc(CO)c21.Cc1ccc([C@H](NC(=O)Cc2cc3c(cn2)C(OCCO)=NC3)C(C)(C)O)cc1.Cc1ccc([C@H](NC(=O)Cc2cc3c(cn2)C(OCCOC(F)F)=NC3)C(C)(C)O)cc1
InChIInChI=1S/C23H27F2N3O4.C23H27N3O3.C22H27N3O4/c1-14-4-6-15(7-5-14)20(23(2,3)30)28-19(29)11-17-10-16-12-27-21(18(16)13-26-17)31-8-9-32-22(24)25;1-26-12-17(20(13-26)15-6-4-3-5-7-15)9-19(28)10-18-8-16-11-24-23(29-2)22(16)21(14-27)25-18;1-14-4-6-15(7-5-14)20(22(2,3)28)25-19(27)11-17-10-16-12-24-21(29-9-8-26)18(16)13-23-17/h4-7,10,13,20,22,30H,8-9,11-12H2,1-3H3,(H,28,29);3-8,17,20,27H,9-14H2,1-2H3;4-7,10,13,20,26,28H,8-9,11-12H2,1-3H3,(H,25,27)/t20-;17-,20+;20-/m010/s1
InChIKeySKUGAYGGRDSSEX-DDWMAJRYSA-N
MW1238.44 g/mol
LogP7.23
Rot. Bonds22

About 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one

2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one (PubChem CID 160863433) has the molecular formula C68H81F2N9O11 and a molecular weight of 1238.44 g/mol. Its IUPAC name is 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one
PubChem CID160863433
Molecular FormulaC68H81F2N9O11
Molecular Weight1238.44 g/mol
Exact Mass1237.60
IUPAC Name2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@@H]3CN(C)C[C@H]3c3ccccc3)nc(CO)c21.Cc1ccc([C@H](NC(=O)Cc2cc3c(cn2)C(OCCO)=NC3)C(C)(C)O)cc1.Cc1ccc([C@H](NC(=O)Cc2cc3c(cn2)C(OCCOC(F)F)=NC3)C(C)(C)O)cc1
InChIInChI=1S/C23H27F2N3O4.C23H27N3O3.C22H27N3O4/c1-14-4-6-15(7-5-14)20(23(2,3)30)28-19(29)11-17-10-16-12-27-21(18(16)13-26-17)31-8-9-32-22(24)25;1-26-12-17(20(13-26)15-6-4-3-5-7-15)9-19(28)10-18-8-16-11-24-23(29-2)22(16)21(14-27)25-18;1-14-4-6-15(7-5-14)20(22(2,3)28)25-19(27)11-17-10-16-12-24-21(29-9-8-26)18(16)13-23-17/h4-7,10,13,20,22,30H,8-9,11-12H2,1-3H3,(H,28,29);3-8,17,20,27H,9-14H2,1-2H3;4-7,10,13,20,26,28H,8-9,11-12H2,1-3H3,(H,25,27)/t20-;17-,20+;20-/m010/s1
InChIKeySKUGAYGGRDSSEX-DDWMAJRYSA-N
XLogP7.23
TPSA272.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.44
LogP ≤ 57.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one?
The IUPAC name of 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one (CID 160863433) is 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one is COC1=NCc2cc(CC(=O)C[C@@H]3CN(C)C[C@H]3c3ccccc3)nc(CO)c21.Cc1ccc([C@H](NC(=O)Cc2cc3c(cn2)C(OCCO)=NC3)C(C)(C)O)cc1.Cc1ccc([C@H](NC(=O)Cc2cc3c(cn2)C(OCCOC(F)F)=NC3)C(C)(C)O)cc1.
What is the InChIKey of 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one?
The InChIKey is SKUGAYGGRDSSEX-DDWMAJRYSA-N. The full InChI is InChI=1S/C23H27F2N3O4.C23H27N3O3.C22H27N3O4/c1-14-4-6-15(7-5-14)20(23(2,3)30)28-19(29)11-17-10-16-12-27-21(18(16)13-26-17)31-8-9-32-22(24)25;1-26-12-17(20(13-26)15-6-4-3-5-7-15)9-19(28)10-18-8-16-11-24-23(29-2)22(16)21(14-27)25-18;1-14-4-6-15(7-5-14)20(22(2,3)28)25-19(27)11-17-10-16-12-24-21(29-9-8-26)18(16)13-23-17/h4-7,10,13,20,22,30H,8-9,11-12H2,1-3H3,(H,28,29);3-8,17,20,27H,9-14H2,1-2H3;4-7,10,13,20,26,28H,8-9,11-12H2,1-3H3,(H,25,27)/t20-;17-,20+;20-/m010/s1.
What are the key properties of 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one?
2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one has a molecular weight of 1238.44 g/mol, XLogP of 7.23, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(difluoromethoxy)ethoxy]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;2-[3-(2-hydroxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-(4-methylphenyl)propyl]acetamide;1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 160863433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).