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

C21H13Cl2FN4O2 — CID 87958855

IUPACN-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide
SMILESO=CC(=O)N(c1c(Cl)cncc1Cl)c1cn(Cc2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)20(16)28(19(30)12-29)18-11-27(21-15(18)2-1-7-26-21)10-13-3-5-14(24)6-4-13/h1-9,11-12H,10H2
InChIKeyKVNWWBSGDWIZTA-UHFFFAOYSA-N
MW443.27 g/mol
LogP4.79
Rot. Bonds5

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

N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide (PubChem CID 87958855) has the molecular formula C21H13Cl2FN4O2 and a molecular weight of 443.27 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide
PubChem CID87958855
Molecular FormulaC21H13Cl2FN4O2
Molecular Weight443.27 g/mol
Exact Mass442.04
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide
SMILESO=CC(=O)N(c1c(Cl)cncc1Cl)c1cn(Cc2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)20(16)28(19(30)12-29)18-11-27(21-15(18)2-1-7-26-21)10-13-3-5-14(24)6-4-13/h1-9,11-12H,10H2
InChIKeyKVNWWBSGDWIZTA-UHFFFAOYSA-N
XLogP4.79
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide (CID 87958855) is N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide is O=CC(=O)N(c1c(Cl)cncc1Cl)c1cn(Cc2ccc(F)cc2)c2ncccc12.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide?
The InChIKey is KVNWWBSGDWIZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)20(16)28(19(30)12-29)18-11-27(21-15(18)2-1-7-26-21)10-13-3-5-14(24)6-4-13/h1-9,11-12H,10H2.
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide?
N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide has a molecular weight of 443.27 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-N-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide is sourced from PubChem (CID 87958855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).