(5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide

C25H28F3N3O2S — CID 11511517

About (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide (PubChem CID 11511517) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide
• PubChem CID: 11511517
• Molecular Formula: C25H28F3N3O2S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.19
• IUPAC Name: (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide
• SMILES: CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2cccc(S)c2)C(F)C1
• InChI: InChI=1S/C25H28F3N3O2S/c1-29-9-8-23(22(28)14-29)30(2)24(33)31-13-16(20-11-18(26)6-7-21(20)27)12-25(31,15-32)17-4-3-5-19(34)10-17/h3-7,10-12,22-23,32,34H,8-9,13-15H2,1-2H3/t22?,23?,25-/m1/s1
• InChIKey: WUEAKJGUCCEIQB-OOEPIQFGSA-N
• XLogP: 3.93
• TPSA: 47.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide?

The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide (CID 11511517) is (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide.

What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide?

The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide is CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2cccc(S)c2)C(F)C1.

What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide?

The InChIKey is WUEAKJGUCCEIQB-OOEPIQFGSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-29-9-8-23(22(28)14-29)30(2)24(33)31-13-16(20-11-18(26)6-7-21(20)27)12-25(31,15-32)17-4-3-5-19(34)10-17/h3-7,10-12,22-23,32,34H,8-9,13-15H2,1-2H3/t22?,23?,25-/m1/s1.

What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide?

(5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-(hydroxymethyl)-N-methyl-5-(3-sulfanylphenyl)-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11511517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).