propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C33H35FN4O3 — CID 146405383

About propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146405383) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146405383
• Molecular Formula: C33H35FN4O3
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.27
• IUPAC Name: propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(C4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc(F)c1C
• InChI: InChI=1S/C33H35FN4O3/c1-6-29(39)36-28-17-24(16-27(34)20(28)4)30-26-15-25(33(40)41-19(2)3)18-35-32(26)37-31(30)23-9-7-21(8-10-23)22-11-13-38(5)14-12-22/h6-10,15-19,22H,1,11-14H2,2-5H3,(H,35,37)(H,36,39)
• InChIKey: VFQRITZSILWJAS-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146405383) is propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(C4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc(F)c1C.

What is the InChIKey of propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is VFQRITZSILWJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-6-29(39)36-28-17-24(16-27(34)20(28)4)30-26-15-25(33(40)41-19(2)3)18-35-32(26)37-31(30)23-9-7-21(8-10-23)22-11-13-38(5)14-12-22/h6-10,15-19,22H,1,11-14H2,2-5H3,(H,35,37)(H,36,39).

What are the key properties of propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-fluoro-4-methyl-5-(prop-2-enoylamino)phenyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146405383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).