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

C30H29FN4O3S — CID 58474300

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474300) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474300
• Molecular Formula: C30H29FN4O3S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CN1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C30H29FN4O3S/c1-34-10-12-35(13-11-34)30(37)21-5-6-24(33-18-21)28-17-25-29(39-28)27(8-9-32-25)38-26-7-4-20(16-23(26)31)15-22(36)14-19-2-3-19/h4-9,16-19H,2-3,10-15H2,1H3
• InChIKey: XPRXREYARNYWAC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474300) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-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-methylpiperazine-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-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CN1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

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

The InChIKey is XPRXREYARNYWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-34-10-12-35(13-11-34)30(37)21-5-6-24(33-18-21)28-17-25-29(39-28)27(8-9-32-25)38-26-7-4-20(16-23(26)31)15-22(36)14-19-2-3-19/h4-9,16-19H,2-3,10-15H2,1H3.

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 544.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).