[5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate

C25H20FN5O6S — CID 140576130

About [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate

[5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate (PubChem CID 140576130) has the molecular formula C25H20FN5O6S and a molecular weight of 537.53 g/mol. Its IUPAC name is [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate.

Molecular Properties

• Compound Name: [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate
• PubChem CID: 140576130
• Molecular Formula: C25H20FN5O6S
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.11
• IUPAC Name: [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate
• SMILES: Nc1ncc(-c2cnn(C3CCC(O)(OC=O)C(OC=O)C3)c2)c2cc(-c3c(F)ccc4ncsc34)oc12
• InChI: InChI=1S/C25H20FN5O6S/c26-17-1-2-18-23(38-10-29-18)21(17)19-6-15-16(8-28-24(27)22(15)37-19)13-7-30-31(9-13)14-3-4-25(34,36-12-33)20(5-14)35-11-32/h1-2,6-12,14,20,34H,3-5H2,(H2,27,28)
• InChIKey: PJDUXPLTQAIFPD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 155.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate?

The IUPAC name of [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate (CID 140576130) is [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate.

What is the SMILES notation for [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate?

The canonical SMILES for [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate is Nc1ncc(-c2cnn(C3CCC(O)(OC=O)C(OC=O)C3)c2)c2cc(-c3c(F)ccc4ncsc34)oc12.

What is the InChIKey of [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate?

The InChIKey is PJDUXPLTQAIFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O6S/c26-17-1-2-18-23(38-10-29-18)21(17)19-6-15-16(8-28-24(27)22(15)37-19)13-7-30-31(9-13)14-3-4-25(34,36-12-33)20(5-14)35-11-32/h1-2,6-12,14,20,34H,3-5H2,(H2,27,28).

What are the key properties of [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate?

[5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate has a molecular weight of 537.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[7-amino-2-(6-fluoro-1,3-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-2-formyloxy-2-hydroxycyclohexyl] formate is sourced from PubChem (CID 140576130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).