3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide

C22H22FN5O2S — CID 137488609

About 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137488609) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 137488609
• Molecular Formula: C22H22FN5O2S
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.15
• IUPAC Name: 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide
• SMILES: Nc1c(C(=O)N[C@H]2COc3cc(N4CC5CC(C4)N5)ccc3C2)sc2nc(F)ccc12
• InChI: InChI=1S/C22H22FN5O2S/c23-18-4-3-16-19(24)20(31-22(16)27-18)21(29)26-14-5-11-1-2-15(7-17(11)30-10-14)28-8-12-6-13(9-28)25-12/h1-4,7,12-14,25H,5-6,8-10,24H2,(H,26,29)/t12?,13?,14-/m1/s1
• InChIKey: LJSLCMLQTRWWJO-JXQTWKCFSA-N
• XLogP: 2.30
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide (CID 137488609) is 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)N[C@H]2COc3cc(N4CC5CC(C4)N5)ccc3C2)sc2nc(F)ccc12.

What is the InChIKey of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is LJSLCMLQTRWWJO-JXQTWKCFSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-18-4-3-16-19(24)20(31-22(16)27-18)21(29)26-14-5-11-1-2-15(7-17(11)30-10-14)28-8-12-6-13(9-28)25-12/h1-4,7,12-14,25H,5-6,8-10,24H2,(H,26,29)/t12?,13?,14-/m1/s1.

What are the key properties of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-fluorothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137488609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).