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

C27H29ClFN5O4 — CID 163224078

About 3-(3-chloro-5-fluoro-2-methoxyanilino)-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-(3-chloro-5-fluoro-2-methoxyanilino)-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 163224078) has the molecular formula C27H29ClFN5O4 and a molecular weight of 542.01 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-2-methoxyanilino)-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-(3-chloro-5-fluoro-2-methoxyanilino)-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: 163224078
• Molecular Formula: C27H29ClFN5O4
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.19
• IUPAC Name: 3-(3-chloro-5-fluoro-2-methoxyanilino)-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.COc1cnccc1-c1[nH]c2c(c1Nc1cc(F)cc(Cl)c1OC)C(=O)NCC2
• InChI: InChI=1S/C20H18ClFN4O3.C7H11NO/c1-28-15-9-23-5-3-11(15)17-18(16-13(25-17)4-6-24-20(16)27)26-14-8-10(22)7-12(21)19(14)29-2;1-2-7(9)8-5-3-4-6-8/h3,5,7-9,25-26H,4,6H2,1-2H3,(H,24,27);2H,1,3-6H2
• InChIKey: YDEHCGZRPADWOH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-2-methoxyanilino)-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-(3-chloro-5-fluoro-2-methoxyanilino)-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 163224078) is 3-(3-chloro-5-fluoro-2-methoxyanilino)-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-(3-chloro-5-fluoro-2-methoxyanilino)-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-(3-chloro-5-fluoro-2-methoxyanilino)-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.COc1cnccc1-c1[nH]c2c(c1Nc1cc(F)cc(Cl)c1OC)C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-5-fluoro-2-methoxyanilino)-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 YDEHCGZRPADWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3.C7H11NO/c1-28-15-9-23-5-3-11(15)17-18(16-13(25-17)4-6-24-20(16)27)26-14-8-10(22)7-12(21)19(14)29-2;1-2-7(9)8-5-3-4-6-8/h3,5,7-9,25-26H,4,6H2,1-2H3,(H,24,27);2H,1,3-6H2.

What are the key properties of 3-(3-chloro-5-fluoro-2-methoxyanilino)-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-(3-chloro-5-fluoro-2-methoxyanilino)-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 542.01 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-fluoro-2-methoxyanilino)-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 163224078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).