(E)-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]-4-pyrrolidin-1-ylbut-2-enamide

C32H35FN6O3 — CID 163224119

About (E)-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]-4-pyrrolidin-1-ylbut-2-enamide

(E)-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]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 163224119) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is (E)-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]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-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]-4-pyrrolidin-1-ylbut-2-enamide
• PubChem CID: 163224119
• Molecular Formula: C32H35FN6O3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.28
• IUPAC Name: (E)-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]-4-pyrrolidin-1-ylbut-2-enamide
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#CC(C)(C)NC(=O)/C=C/CN2CCCC2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C32H35FN6O3/c1-32(2,38-26(40)10-7-19-39-17-4-5-18-39)14-11-21-20-34-15-12-22(21)28-29(27-24(36-28)13-16-35-31(27)41)37-25-9-6-8-23(33)30(25)42-3/h6-10,12,15,20,36-37H,4-5,13,16-19H2,1-3H3,(H,35,41)(H,38,40)/b10-7+
• InChIKey: QNISNTWQMBTEME-JXMROGBWSA-N
• XLogP: 4.15
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-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]-4-pyrrolidin-1-ylbut-2-enamide?

The IUPAC name of (E)-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]-4-pyrrolidin-1-ylbut-2-enamide (CID 163224119) is (E)-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]-4-pyrrolidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-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]-4-pyrrolidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-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]-4-pyrrolidin-1-ylbut-2-enamide is COc1c(F)cccc1Nc1c(-c2ccncc2C#CC(C)(C)NC(=O)/C=C/CN2CCCC2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of (E)-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]-4-pyrrolidin-1-ylbut-2-enamide?

The InChIKey is QNISNTWQMBTEME-JXMROGBWSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-32(2,38-26(40)10-7-19-39-17-4-5-18-39)14-11-21-20-34-15-12-22(21)28-29(27-24(36-28)13-16-35-31(27)41)37-25-9-6-8-23(33)30(25)42-3/h6-10,12,15,20,36-37H,4-5,13,16-19H2,1-3H3,(H,35,41)(H,38,40)/b10-7+.

What are the key properties of (E)-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]-4-pyrrolidin-1-ylbut-2-enamide?

(E)-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]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 570.67 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-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]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 163224119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).