3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one

C28H32FN5O3 — CID 163224450

About 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one

3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 163224450) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 163224450
• Molecular Formula: C28H32FN5O3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.25
• IUPAC Name: 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1.CCc1c(F)cccc1Nc1c(-c2ccncc2OC)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C21H21FN4O2.C7H11NO/c1-3-12-14(22)5-4-6-15(12)25-20-18-16(8-10-24-21(18)27)26-19(20)13-7-9-23-11-17(13)28-2;1-2-7(9)8-5-3-4-6-8/h4-7,9,11,25-26H,3,8,10H2,1-2H3,(H,24,27);2H,1,3-6H2
• InChIKey: IKYWLELZWPFOIC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one (CID 163224450) is 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CCc1c(F)cccc1Nc1c(-c2ccncc2OC)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is IKYWLELZWPFOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2.C7H11NO/c1-3-12-14(22)5-4-6-15(12)25-20-18-16(8-10-24-21(18)27)26-19(20)13-7-9-23-11-17(13)28-2;1-2-7(9)8-5-3-4-6-8/h4-7,9,11,25-26H,3,8,10H2,1-2H3,(H,24,27);2H,1,3-6H2.

What are the key properties of 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 505.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-3-fluoroanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 163224450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).