5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H29FN6O4S — CID 175137430

About 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175137430) has the molecular formula C31H29FN6O4S and a molecular weight of 600.68 g/mol. Its IUPAC name is 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175137430
• Molecular Formula: C31H29FN6O4S
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.20
• IUPAC Name: 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3F)cn2)C1
• InChI: InChI=1S/C31H29FN6O4S/c1-2-23(39)38-13-5-6-16(15-38)37-30(41)28-25-24-18(10-11-20(33)27(24)43-28)31(35,29(40)26(25)34)22-12-9-17(14-36-22)42-21-8-4-3-7-19(21)32/h2-4,7-12,14,16,26H,1,5-6,13,15,33-35H2,(H,37,41)
• InChIKey: OTYOVQABYMKOPN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 166.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175137430) is 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3F)cn2)C1.

What is the InChIKey of 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is OTYOVQABYMKOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4S/c1-2-23(39)38-13-5-6-16(15-38)37-30(41)28-25-24-18(10-11-20(33)27(24)43-28)31(35,29(40)26(25)34)22-12-9-17(14-36-22)42-21-8-4-3-7-19(21)32/h2-4,7-12,14,16,26H,1,5-6,13,15,33-35H2,(H,37,41).

What are the key properties of 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 600.68 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175137430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).