3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

C42H46F2I2N8O3S2 — CID 158200924

About 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 158200924) has the molecular formula C42H46F2I2N8O3S2 and a molecular weight of 1066.82 g/mol. Its IUPAC name is 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
• PubChem CID: 158200924
• Molecular Formula: C42H46F2I2N8O3S2
• Molecular Weight: 1066.82 g/mol
• Exact Mass: 1066.12
• IUPAC Name: 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
• SMILES: Cc1cc(C(=O)Nc2ccc(I)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.Nc1ccc(I)c(F)c1
• InChI: InChI=1S/C21H22FIN4OS.C15H19N3O2S.C6H5FIN/c1-14-9-19(20(28)24-15-5-6-18(23)17(22)10-15)27(11-14)12-16-13-29-21(25-16)26-7-3-2-4-8-26;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;7-5-3-4(9)1-2-6(5)8/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,28);7-8,10H,2-6,9H2,1H3,(H,19,20);1-3H,9H2
• InChIKey: GAXQVVKZZZBKIY-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 134.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.82
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?

The IUPAC name of 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 158200924) is 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)Nc2ccc(I)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.Nc1ccc(I)c(F)c1.

What is the InChIKey of 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?

The InChIKey is GAXQVVKZZZBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4OS.C15H19N3O2S.C6H5FIN/c1-14-9-19(20(28)24-15-5-6-18(23)17(22)10-15)27(11-14)12-16-13-29-21(25-16)26-7-3-2-4-8-26;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;7-5-3-4(9)1-2-6(5)8/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,28);7-8,10H,2-6,9H2,1H3,(H,19,20);1-3H,9H2.

What are the key properties of 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?

3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 1066.82 g/mol, XLogP of 10.29, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 158200924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).