N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide

C21H13Cl2FN4O2 — CID 110170775

IUPACN-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILES[2H]c1c([2H])c(Cn2cc(C(=O)C(=O)Nc3c(Cl)cncc3Cl)c3cccnc32)c([2H])c([2H])c1F
InChIInChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)18(16)27-21(30)19(29)15-11-28(20-14(15)2-1-7-26-20)10-12-3-5-13(24)6-4-12/h1-9,11H,10H2,(H,25,27,30)/i3D,4D,5D,6D
InChIKeyJERXUPDBWDWFCF-LNFUJOGGSA-N
MW447.29 g/mol
LogP4.75
Rot. Bonds5

About N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide

N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide (PubChem CID 110170775) has the molecular formula C21H13Cl2FN4O2 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide
PubChem CID110170775
Molecular FormulaC21H13Cl2FN4O2
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILES[2H]c1c([2H])c(Cn2cc(C(=O)C(=O)Nc3c(Cl)cncc3Cl)c3cccnc32)c([2H])c([2H])c1F
InChIInChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)18(16)27-21(30)19(29)15-11-28(20-14(15)2-1-7-26-20)10-12-3-5-13(24)6-4-12/h1-9,11H,10H2,(H,25,27,30)/i3D,4D,5D,6D
InChIKeyJERXUPDBWDWFCF-LNFUJOGGSA-N
XLogP4.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
CID 110169955
dipotassium;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide;carbonate
CID 157152632
[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
CID 15429129
2-[1-[(4-chlorophenyl)methyl]-5-hydroxyindol-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
CID 110167947
2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 162081237
1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione
CID 10154815
1-tert-butyl-N-(3,5-dichloro-4-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110169313
N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide
CID 110167937
2-[1-[(2,6-difluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide
CID 91040073
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918
N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide
CID 110169286
N-(3,5-dichloro-2-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
CID 91341102

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide (CID 110170775) is N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide is [2H]c1c([2H])c(Cn2cc(C(=O)C(=O)Nc3c(Cl)cncc3Cl)c3cccnc32)c([2H])c([2H])c1F.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The InChIKey is JERXUPDBWDWFCF-LNFUJOGGSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)18(16)27-21(30)19(29)15-11-28(20-14(15)2-1-7-26-20)10-12-3-5-13(24)6-4-12/h1-9,11H,10H2,(H,25,27,30)/i3D,4D,5D,6D.
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide?
N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide has a molecular weight of 447.29 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 110170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).