N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide

C32H32FN7O3 — CID 44511330

About N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide

N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide (PubChem CID 44511330) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide
• PubChem CID: 44511330
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCNc1ccc(C(=O)Nc2ccccc2N)cn1
• InChI: InChI=1S/C32H32FN7O3/c1-18-27(16-23-22-15-21(33)10-11-25(22)39-31(23)42)38-19(2)29(18)32(43)36-14-6-5-13-35-28-12-9-20(17-37-28)30(41)40-26-8-4-3-7-24(26)34/h3-4,7-12,15-17,38H,5-6,13-14,34H2,1-2H3,(H,35,37)(H,36,43)(H,39,42)(H,40,41)/b23-16-
• InChIKey: IOPHBQIUJGTDKA-KQWNVCNZSA-N
• XLogP: 5.11
• TPSA: 154.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide?

The IUPAC name of N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide (CID 44511330) is N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCNc1ccc(C(=O)Nc2ccccc2N)cn1.

What is the InChIKey of N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide?

The InChIKey is IOPHBQIUJGTDKA-KQWNVCNZSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-18-27(16-23-22-15-21(33)10-11-25(22)39-31(23)42)38-19(2)29(18)32(43)36-14-6-5-13-35-28-12-9-20(17-37-28)30(41)40-26-8-4-3-7-24(26)34/h3-4,7-12,15-17,38H,5-6,13-14,34H2,1-2H3,(H,35,37)(H,36,43)(H,39,42)(H,40,41)/b23-16-.

What are the key properties of N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide?

N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide is sourced from PubChem (CID 44511330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).