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

C29H29F5N6O2S — CID 163247246

IUPAC1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide
SMILESCc1ccccc1-c1nc(NS(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCCN(C)C3)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C29H29F5N6O2S/c1-18-7-4-5-9-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-43(41)22-15-35-40(3)17-22)42-21-12-10-19(11-13-21)20-8-6-14-39(2)16-20/h4-5,7,9-13,15,17,20H,6,8,14,16H2,1-3H3,(H,36,37,38)
InChIKeyHUGSXWPLSLPQPS-UHFFFAOYSA-N
MW620.65 g/mol
LogP6.58
Rot. Bonds8

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

1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide (PubChem CID 163247246) has the molecular formula C29H29F5N6O2S and a molecular weight of 620.65 g/mol. Its IUPAC name is 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide.

Molecular Properties

Compound Name1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide
PubChem CID163247246
Molecular FormulaC29H29F5N6O2S
Molecular Weight620.65 g/mol
Exact Mass620.20
IUPAC Name1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide
SMILESCc1ccccc1-c1nc(NS(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCCN(C)C3)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C29H29F5N6O2S/c1-18-7-4-5-9-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-43(41)22-15-35-40(3)17-22)42-21-12-10-19(11-13-21)20-8-6-14-39(2)16-20/h4-5,7,9-13,15,17,20H,6,8,14,16H2,1-3H3,(H,36,37,38)
InChIKeyHUGSXWPLSLPQPS-UHFFFAOYSA-N
XLogP6.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide?
The IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide (CID 163247246) is 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide.
What is the SMILES notation for 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide?
The canonical SMILES for 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide is Cc1ccccc1-c1nc(NS(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCCN(C)C3)cc2)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide?
The InChIKey is HUGSXWPLSLPQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N6O2S/c1-18-7-4-5-9-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-43(41)22-15-35-40(3)17-22)42-21-12-10-19(11-13-21)20-8-6-14-39(2)16-20/h4-5,7,9-13,15,17,20H,6,8,14,16H2,1-3H3,(H,36,37,38).
What are the key properties of 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide?
1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide has a molecular weight of 620.65 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide is sourced from PubChem (CID 163247246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).