4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide

C30H31FN6O3 — CID 163224707

About 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide

4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide (PubChem CID 163224707) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide
• PubChem CID: 163224707
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#CC(C)(C)NC(=O)C#CCN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C30H31FN6O3/c1-30(2,36-24(38)10-7-17-37(3)4)14-11-19-18-32-15-12-20(19)26-27(25-22(34-26)13-16-33-29(25)39)35-23-9-6-8-21(31)28(23)40-5/h6,8-9,12,15,18,34-35H,13,16-17H2,1-5H3,(H,33,39)(H,36,38)
• InChIKey: VTEJIHFMNAPRSU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide?

The IUPAC name of 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide (CID 163224707) is 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide.

What is the SMILES notation for 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide?

The canonical SMILES for 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide is COc1c(F)cccc1Nc1c(-c2ccncc2C#CC(C)(C)NC(=O)C#CCN(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide?

The InChIKey is VTEJIHFMNAPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-30(2,36-24(38)10-7-17-37(3)4)14-11-19-18-32-15-12-20(19)26-27(25-22(34-26)13-16-33-29(25)39)35-23-9-6-8-21(31)28(23)40-5/h6,8-9,12,15,18,34-35H,13,16-17H2,1-5H3,(H,33,39)(H,36,38).

What are the key properties of 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide?

4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide has a molecular weight of 542.62 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[4-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]but-2-ynamide is sourced from PubChem (CID 163224707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).