ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate

C29H41F3N6O3S — CID 170950301

About ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate

ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate (PubChem CID 170950301) has the molecular formula C29H41F3N6O3S and a molecular weight of 610.75 g/mol. Its IUPAC name is ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate
• PubChem CID: 170950301
• Molecular Formula: C29H41F3N6O3S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.29
• IUPAC Name: ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate
• SMILES: CC.CCOC(=O)CSNc1cc(F)c(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC(C)CC2)c1
• InChI: InChI=1S/C27H35F3N6O3S.C2H6/c1-4-39-23(37)16-40-34-19-14-20(28)24(21(15-19)35-9-5-17(2)6-10-35)25(38)32-22-13-18(3)31-26(33-22)36-11-7-27(29,30)8-12-36;1-2/h13-15,17,34H,4-12,16H2,1-3H3,(H,31,32,33,38);1-2H3
• InChIKey: NHFLJMPGWBVACB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	6.30
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 ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate?

The IUPAC name of ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate (CID 170950301) is ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate.

What is the SMILES notation for ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate?

The canonical SMILES for ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate is CC.CCOC(=O)CSNc1cc(F)c(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC(C)CC2)c1.

What is the InChIKey of ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate?

The InChIKey is NHFLJMPGWBVACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O3S.C2H6/c1-4-39-23(37)16-40-34-19-14-20(28)24(21(15-19)35-9-5-17(2)6-10-35)25(38)32-22-13-18(3)31-26(33-22)36-11-7-27(29,30)8-12-36;1-2/h13-15,17,34H,4-12,16H2,1-3H3,(H,31,32,33,38);1-2H3.

What are the key properties of ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate?

ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate has a molecular weight of 610.75 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate is sourced from PubChem (CID 170950301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).