(3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one

C28H28F2N4O4S — CID 59077537

About (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one

(3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 59077537) has the molecular formula C28H28F2N4O4S and a molecular weight of 554.62 g/mol. Its IUPAC name is (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 59077537
• Molecular Formula: C28H28F2N4O4S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.18
• IUPAC Name: (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc32)c(C)c1C(=O)N1CCC(N)CC1
• InChI: InChI=1S/C28H28F2N4O4S/c1-15-25(32-16(2)26(15)28(36)34-10-8-17(31)9-11-34)13-20-19-12-18(6-7-24(19)33-27(20)35)39(37,38)14-21-22(29)4-3-5-23(21)30/h3-7,12-13,17,32H,8-11,14,31H2,1-2H3,(H,33,35)/b20-13-
• InChIKey: KULHTXBGPIDTJT-MOSHPQCFSA-N
• XLogP: 3.94
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one (CID 59077537) is (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc32)c(C)c1C(=O)N1CCC(N)CC1.

What is the InChIKey of (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one?

The InChIKey is KULHTXBGPIDTJT-MOSHPQCFSA-N. The full InChI is InChI=1S/C28H28F2N4O4S/c1-15-25(32-16(2)26(15)28(36)34-10-8-17(31)9-11-34)13-20-19-12-18(6-7-24(19)33-27(20)35)39(37,38)14-21-22(29)4-3-5-23(21)30/h3-7,12-13,17,32H,8-11,14,31H2,1-2H3,(H,33,35)/b20-13-.

What are the key properties of (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one?

(3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 554.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-(4-aminopiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-difluorophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 59077537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).