4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid

C46H52I2N8O3 — CID 160573494

IUPAC4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2cccc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2cccc(N3CCCCC3)n2)c1.Nc1ccc(I)cc1
InChIInChI=1S/C23H25IN4O.C17H21N3O2.C6H6IN/c1-17-14-21(23(29)26-19-10-8-18(24)9-11-19)28(15-17)16-20-6-5-7-22(25-20)27-12-3-2-4-13-27;1-13-10-15(17(21)22)20(11-13)12-14-6-5-7-16(18-14)19-8-3-2-4-9-19;7-5-1-3-6(8)4-2-5/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29);5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,22);1-4H,8H2
InChIKeyRAVMUVSUEFBFRX-UHFFFAOYSA-N
MW1018.78 g/mol
LogP9.89
Rot. Bonds9

About 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid

4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 160573494) has the molecular formula C46H52I2N8O3 and a molecular weight of 1018.78 g/mol. Its IUPAC name is 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid
PubChem CID160573494
Molecular FormulaC46H52I2N8O3
Molecular Weight1018.78 g/mol
Exact Mass1018.23
IUPAC Name4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2cccc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2cccc(N3CCCCC3)n2)c1.Nc1ccc(I)cc1
InChIInChI=1S/C23H25IN4O.C17H21N3O2.C6H6IN/c1-17-14-21(23(29)26-19-10-8-18(24)9-11-19)28(15-17)16-20-6-5-7-22(25-20)27-12-3-2-4-13-27;1-13-10-15(17(21)22)20(11-13)12-14-6-5-7-16(18-14)19-8-3-2-4-9-19;7-5-1-3-6(8)4-2-5/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29);5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,22);1-4H,8H2
InChIKeyRAVMUVSUEFBFRX-UHFFFAOYSA-N
XLogP9.89
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.78
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
CID 158065682
4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463655
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
4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 142463622
4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463555
methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 160950755
N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde
CID 142463560
2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501171
N-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 155945840
N-(3,5-dimethylphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573584
N-(1H-indazol-5-yl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 146501169
4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463492

Frequently Asked Questions

What is the IUPAC name of 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid (CID 160573494) is 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2cccc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2cccc(N3CCCCC3)n2)c1.Nc1ccc(I)cc1.
What is the InChIKey of 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is RAVMUVSUEFBFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN4O.C17H21N3O2.C6H6IN/c1-17-14-21(23(29)26-19-10-8-18(24)9-11-19)28(15-17)16-20-6-5-7-22(25-20)27-12-3-2-4-13-27;1-13-10-15(17(21)22)20(11-13)12-14-6-5-7-16(18-14)19-8-3-2-4-9-19;7-5-1-3-6(8)4-2-5/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29);5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,22);1-4H,8H2.
What are the key properties of 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid?
4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 1018.78 g/mol, XLogP of 9.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 160573494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).