[(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone

C17H22F2N4O3S — CID 130312638

About [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone

[(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone (PubChem CID 130312638) has the molecular formula C17H22F2N4O3S and a molecular weight of 400.45 g/mol. Its IUPAC name is [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone
• PubChem CID: 130312638
• Molecular Formula: C17H22F2N4O3S
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.14
• IUPAC Name: [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone
• SMILES: NC(O)[C@@H]1CSCN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
• InChI: InChI=1S/C17H22F2N4O3S/c18-17(19)7-22(8-17)12-4-3-11(21-15(12)26-5-10-1-2-10)16(25)23-9-27-6-13(23)14(20)24/h3-4,10,13-14,24H,1-2,5-9,20H2/t13-,14?/m0/s1
• InChIKey: HXBVISZXXWULMH-LSLKUGRBSA-N
• XLogP: 1.12
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone?

The IUPAC name of [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone (CID 130312638) is [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone?

The canonical SMILES for [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone is NC(O)[C@@H]1CSCN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.

What is the InChIKey of [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone?

The InChIKey is HXBVISZXXWULMH-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H22F2N4O3S/c18-17(19)7-22(8-17)12-4-3-11(21-15(12)26-5-10-1-2-10)16(25)23-9-27-6-13(23)14(20)24/h3-4,10,13-14,24H,1-2,5-9,20H2/t13-,14?/m0/s1.

What are the key properties of [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone?

[(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone has a molecular weight of 400.45 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[amino(hydroxy)methyl]-1,3-thiazolidin-3-yl]-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 130312638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).