N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide

C28H26FN5O2 — CID 154674495

About N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide

N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide (PubChem CID 154674495) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 154674495
• Molecular Formula: C28H26FN5O2
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.21
• IUPAC Name: N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
• SMILES: CC1(C)Cc2[nH]c(-c3ccnc(NC(=O)Cc4ccc(F)cc4)c3)c(Nc3ccccc3)c2C(=O)N1
• InChI: InChI=1S/C28H26FN5O2/c1-28(2)16-21-24(27(36)34-28)26(31-20-6-4-3-5-7-20)25(32-21)18-12-13-30-22(15-18)33-23(35)14-17-8-10-19(29)11-9-17/h3-13,15,31-32H,14,16H2,1-2H3,(H,34,36)(H,30,33,35)
• InChIKey: DIBZPOAEDBOEEZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide (CID 154674495) is N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide is CC1(C)Cc2[nH]c(-c3ccnc(NC(=O)Cc4ccc(F)cc4)c3)c(Nc3ccccc3)c2C(=O)N1.

What is the InChIKey of N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is DIBZPOAEDBOEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-28(2)16-21-24(27(36)34-28)26(31-20-6-4-3-5-7-20)25(32-21)18-12-13-30-22(15-18)33-23(35)14-17-8-10-19(29)11-9-17/h3-13,15,31-32H,14,16H2,1-2H3,(H,34,36)(H,30,33,35).

What are the key properties of N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide?

N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 483.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 154674495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).