N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide

C34H33FN4O4S — CID 58474317

About N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide

N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide (PubChem CID 58474317) has the molecular formula C34H33FN4O4S and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide
• PubChem CID: 58474317
• Molecular Formula: C34H33FN4O4S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.22
• IUPAC Name: N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)C1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C34H33FN4O4S/c1-3-32(41)38(2)24-11-14-39(15-12-24)34(42)23-7-8-27(37-20-23)31-19-28-33(44-31)30(10-13-36-28)43-29-9-6-22(18-26(29)35)17-25(40)16-21-4-5-21/h3,6-10,13,18-21,24H,1,4-5,11-12,14-17H2,2H3
• InChIKey: QKLJHRUUZGWTNC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide (CID 58474317) is N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)C1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide?

The InChIKey is QKLJHRUUZGWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O4S/c1-3-32(41)38(2)24-11-14-39(15-12-24)34(42)23-7-8-27(37-20-23)31-19-28-33(44-31)30(10-13-36-28)43-29-9-6-22(18-26(29)35)17-25(40)16-21-4-5-21/h3,6-10,13,18-21,24H,1,4-5,11-12,14-17H2,2H3.

What are the key properties of N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide?

N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide has a molecular weight of 612.73 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 58474317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).