1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

C29H29F5N6O3S — CID 163247757

About 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163247757) has the molecular formula C29H29F5N6O3S and a molecular weight of 636.65 g/mol. Its IUPAC name is 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
• PubChem CID: 163247757
• Molecular Formula: C29H29F5N6O3S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.19
• IUPAC Name: 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
• SMILES: Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(C3CCN(C)CC3)c2)c1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H29F5N6O3S/c1-18-7-4-5-10-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-44(41,42)22-16-35-40(3)17-22)43-21-9-6-8-20(15-21)19-11-13-39(2)14-12-19/h4-10,15-17,19H,11-14H2,1-3H3,(H,36,37,38)
• InChIKey: KEGCIXVYSRYRCM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163247757) is 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

What is the SMILES notation for 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The canonical SMILES for 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(C3CCN(C)CC3)c2)c1C(F)(F)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The InChIKey is KEGCIXVYSRYRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N6O3S/c1-18-7-4-5-10-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-44(41,42)22-16-35-40(3)17-22)43-21-9-6-8-20(15-21)19-11-13-39(2)14-12-19/h4-10,15-17,19H,11-14H2,1-3H3,(H,36,37,38).

What are the key properties of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 636.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163247757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).