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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine

C95H97F3N12O9S3 — CID 160797909

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine (PubChem CID 160797909) has the molecular formula C95H97F3N12O9S3 and a molecular weight of 1704.09 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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine.

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine
• PubChem CID: 160797909
• Molecular Formula: C95H97F3N12O9S3
• Molecular Weight: 1704.09 g/mol
• Exact Mass: 1702.66
• 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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine
• SMILES: CN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(CC(=O)CC7CC7)cc6F)c5s4)nc3)CC2)CC1.CN1CCN(C2CCNCC2)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C35H38FN5O3S.2C25H19FN2O3S.C10H21N3/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;2*26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10/h4-8,11,20-23,26H,2-3,9-10,12-19H2,1H3;2*3-8,11-15H,1-2,9-10H2;10-11H,2-9H2,1H3
• InChIKey: SCRIYPXFLOJFKN-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 235.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.09
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine?

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine (CID 160797909) 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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine.

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine?

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine is CN1CCN(C2CCN(C(=O)c3ccc(-c4cc5nccc(Oc6ccc(CC(=O)CC7CC7)cc6F)c5s4)nc3)CC2)CC1.CN1CCN(C2CCNCC2)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine?

The InChIKey is SCRIYPXFLOJFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O3S.2C25H19FN2O3S.C10H21N3/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;2*26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10/h4-8,11,20-23,26H,2-3,9-10,12-19H2,1H3;2*3-8,11-15H,1-2,9-10H2;10-11H,2-9H2,1H3.

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine?

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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine has a molecular weight of 1704.09 g/mol, XLogP of 18.07, 26 rotatable bonds, 1 hydrogen bond donors, and 23 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;bis(6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde);1-methyl-4-piperidin-4-ylpiperazine is sourced from PubChem (CID 160797909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).