5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide

C19H19F4N7OS2 — CID 171510394

About 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide

5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (PubChem CID 171510394) has the molecular formula C19H19F4N7OS2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
• PubChem CID: 171510394
• Molecular Formula: C19H19F4N7OS2
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.10
• IUPAC Name: 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
• SMILES: Cn1cc(SN2CCC(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)C(F)C2)cn1
• InChI: InChI=1S/C19H19F4N7OS2/c1-29-7-11(5-26-29)33-30-3-2-14(13(20)8-30)27-18-25-6-12(19(21,22)23)16(28-18)15-4-10(9-32-15)17(24)31/h4-7,9,13-14H,2-3,8H2,1H3,(H2,24,31)(H,25,27,28)
• InChIKey: BSHVRNZRVKEYQS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

The IUPAC name of 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (CID 171510394) is 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is Cn1cc(SN2CCC(Nc3ncc(C(F)(F)F)c(-c4cc(C(N)=O)cs4)n3)C(F)C2)cn1.

What is the InChIKey of 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

The InChIKey is BSHVRNZRVKEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7OS2/c1-29-7-11(5-26-29)33-30-3-2-14(13(20)8-30)27-18-25-6-12(19(21,22)23)16(28-18)15-4-10(9-32-15)17(24)31/h4-7,9,13-14H,2-3,8H2,1H3,(H2,24,31)(H,25,27,28).

What are the key properties of 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 171510394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).