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

C36H40FN5O3S — CID 58474831

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474831) has the molecular formula C36H40FN5O3S and a molecular weight of 641.81 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-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-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474831
• Molecular Formula: C36H40FN5O3S
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.28
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CN1CCC(CN2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(CC(=O)CC7CC7)cc6F)c5s4)nc3)CC2)CC1
• InChI: InChI=1S/C36H40FN5O3S/c1-40-12-9-25(10-13-40)23-41-14-16-42(17-15-41)36(44)27-5-6-30(39-22-27)34-21-31-35(46-34)33(8-11-38-31)45-32-7-4-26(20-29(32)37)19-28(43)18-24-2-3-24/h4-8,11,20-22,24-25H,2-3,9-10,12-19,23H2,1H3
• InChIKey: RSAYUACGCXMTAV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 78.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	6.30
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-[(1-methylpiperidin-4-yl)methyl]piperazine-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-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474831) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-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-[(1-methylpiperidin-4-yl)methyl]piperazine-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-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CN1CCC(CN2CCN(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-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is RSAYUACGCXMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O3S/c1-40-12-9-25(10-13-40)23-41-14-16-42(17-15-41)36(44)27-5-6-30(39-22-27)34-21-31-35(46-34)33(8-11-38-31)45-32-7-4-26(20-29(32)37)19-28(43)18-24-2-3-24/h4-8,11,20-22,24-25H,2-3,9-10,12-19,23H2,1H3.

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 641.81 g/mol, XLogP of 6.30, 10 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-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).