2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide

C25H22FN5O4 — CID 90420071

About 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide

2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide (PubChem CID 90420071) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide
• PubChem CID: 90420071
• Molecular Formula: C25H22FN5O4
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(c4c(NC(=O)CN)c(=O)c4=O)CC3)cc12
• InChI: InChI=1S/C25H22FN5O4/c1-35-19-3-2-14(26)10-16(19)15-4-7-28-25-17(15)11-18(29-25)13-5-8-31(9-6-13)22-21(23(33)24(22)34)30-20(32)12-27/h2-5,7,10-11H,6,8-9,12,27H2,1H3,(H,28,29)(H,30,32)
• InChIKey: DRFICLIPNYNDHC-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide?

The IUPAC name of 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide (CID 90420071) is 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide.

What is the SMILES notation for 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide?

The canonical SMILES for 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(c4c(NC(=O)CN)c(=O)c4=O)CC3)cc12.

What is the InChIKey of 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide?

The InChIKey is DRFICLIPNYNDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-35-19-3-2-14(26)10-16(19)15-4-7-28-25-17(15)11-18(29-25)13-5-8-31(9-6-13)22-21(23(33)24(22)34)30-20(32)12-27/h2-5,7,10-11H,6,8-9,12,27H2,1H3,(H,28,29)(H,30,32).

What are the key properties of 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide?

2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide has a molecular weight of 475.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,4-dioxocyclobuten-1-yl]acetamide is sourced from PubChem (CID 90420071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).