1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C35H38FN5O3S — CID 58477372

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58477372) has the molecular formula C35H38FN5O3S and a molecular weight of 627.79 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58477372
• Molecular Formula: C35H38FN5O3S
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(CC(=O)CC7CC7)cc6F)c5s4)nc3)CC2)CC1
• InChI: InChI=1S/C35H38FN5O3S/c1-39-14-16-40(17-15-39)26-9-12-41(13-10-26)35(43)25-5-6-29(38-22-25)33-21-30-34(45-33)32(8-11-37-30)44-31-7-4-24(20-28(31)36)19-27(42)18-23-2-3-23/h4-8,11,20-23,26H,2-3,9-10,12-19H2,1H3
• InChIKey: MWCKYJYPRNPDMO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 78.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58477372) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(CC(=O)CC7CC7)cc6F)c5s4)nc3)CC2)CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is MWCKYJYPRNPDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O3S/c1-39-14-16-40(17-15-39)26-9-12-41(13-10-26)35(43)25-5-6-29(38-22-25)33-21-30-34(45-33)32(8-11-37-30)44-31-7-4-24(20-28(31)36)19-27(42)18-23-2-3-23/h4-8,11,20-23,26H,2-3,9-10,12-19H2,1H3.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 627.79 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58477372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).