N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

C17H13ClFN3O3 — CID 4158621

IUPACN-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN3O3/c18-12-9-10(19)5-6-13(12)21-14(23)4-2-8-22-16(24)11-3-1-7-20-15(11)17(22)25/h1,3,5-7,9H,2,4,8H2,(H,21,23)
InChIKeyYAKXFEDKVYMBJD-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.89
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide (PubChem CID 4158621) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
PubChem CID4158621
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC NameN-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN3O3/c18-12-9-10(19)5-6-13(12)21-14(23)4-2-8-22-16(24)11-3-1-7-20-15(11)17(22)25/h1,3,5-7,9H,2,4,8H2,(H,21,23)
InChIKeyYAKXFEDKVYMBJD-UHFFFAOYSA-N
XLogP2.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide (CID 4158621) is N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide is O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The InChIKey is YAKXFEDKVYMBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c18-12-9-10(19)5-6-13(12)21-14(23)4-2-8-22-16(24)11-3-1-7-20-15(11)17(22)25/h1,3,5-7,9H,2,4,8H2,(H,21,23).
What are the key properties of N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide has a molecular weight of 361.76 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide is sourced from PubChem (CID 4158621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).