1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C32H28FN5O3 — CID 5279904

About 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279904) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5279904
• Molecular Formula: C32H28FN5O3
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2ccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4ccc(F)cc4)CC3)c12
• InChI: InChI=1S/C32H28FN5O3/c1-20-12-17-38(36-20)31-29-28(26(41-2)19-35-31)25(18-34-29)30(39)32(40)37-15-13-23(14-16-37)27(21-6-4-3-5-7-21)22-8-10-24(33)11-9-22/h3-12,17-19,34H,13-16H2,1-2H3
• InChIKey: JMPVABYDKLXHSI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279904) is 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4ccc(F)cc4)CC3)c12.

What is the InChIKey of 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is JMPVABYDKLXHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-20-12-17-38(36-20)31-29-28(26(41-2)19-35-31)25(18-34-29)30(39)32(40)37-15-13-23(14-16-37)27(21-6-4-3-5-7-21)22-8-10-24(33)11-9-22/h3-12,17-19,34H,13-16H2,1-2H3.

What are the key properties of 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 549.61 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).