2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide

C30H28FN5O2 — CID 154674444

About 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide

2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide (PubChem CID 154674444) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 154674444
• Molecular Formula: C30H28FN5O2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide
• SMILES: Cc1ccccc1Nc1c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]c2c1C(=O)NC1(CCC1)C2
• InChI: InChI=1S/C30H28FN5O2/c1-18-5-2-3-6-22(18)33-28-26-23(17-30(12-4-13-30)36-29(26)38)34-27(28)20-11-14-32-24(16-20)35-25(37)15-19-7-9-21(31)10-8-19/h2-3,5-11,14,16,33-34H,4,12-13,15,17H2,1H3,(H,36,38)(H,32,35,37)
• InChIKey: MXKWSWPSGNBXIT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide (CID 154674444) is 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide is Cc1ccccc1Nc1c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]c2c1C(=O)NC1(CCC1)C2.

What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide?

The InChIKey is MXKWSWPSGNBXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-18-5-2-3-6-22(18)33-28-26-23(17-30(12-4-13-30)36-29(26)38)34-27(28)20-11-14-32-24(16-20)35-25(37)15-19-7-9-21(31)10-8-19/h2-3,5-11,14,16,33-34H,4,12-13,15,17H2,1H3,(H,36,38)(H,32,35,37).

What are the key properties of 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide?

2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide has a molecular weight of 509.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[4-[3-(2-methylanilino)-4-oxospiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 154674444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).