5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide

C19H21F3N6O3S2 — CID 123883037

About 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide (PubChem CID 123883037) has the molecular formula C19H21F3N6O3S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide.

Molecular Properties

• Compound Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide
• PubChem CID: 123883037
• Molecular Formula: C19H21F3N6O3S2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.11
• IUPAC Name: 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide
• SMILES: NS(=O)c1ccc(-c2ncc(CCCOC(O)C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
• InChI: InChI=1S/C19H21F3N6O3S2/c20-19(21,22)18(29)31-7-1-2-11-9-24-17(13-5-6-15(32-13)33(23)30)26-16(11)25-14-8-12(27-28-14)10-3-4-10/h5-6,8-10,18,29H,1-4,7,23H2,(H2,24,25,26,27,28)
• InChIKey: JVQTXCQYYFAFJA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide?

The IUPAC name of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide (CID 123883037) is 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide.

What is the SMILES notation for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide?

The canonical SMILES for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide is NS(=O)c1ccc(-c2ncc(CCCOC(O)C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1.

What is the InChIKey of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide?

The InChIKey is JVQTXCQYYFAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S2/c20-19(21,22)18(29)31-7-1-2-11-9-24-17(13-5-6-15(32-13)33(23)30)26-16(11)25-14-8-12(27-28-14)10-3-4-10/h5-6,8-10,18,29H,1-4,7,23H2,(H2,24,25,26,27,28).

What are the key properties of 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide?

5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide has a molecular weight of 502.54 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[3-(2,2,2-trifluoro-1-hydroxyethoxy)propyl]pyrimidin-2-yl]thiophene-2-sulfinamide is sourced from PubChem (CID 123883037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).