N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid

C41H45IN10O4S2 — CID 161445539

About N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid

N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 161445539) has the molecular formula C41H45IN10O4S2 and a molecular weight of 932.91 g/mol. Its IUPAC name is N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 161445539
• Molecular Formula: C41H45IN10O4S2
• Molecular Weight: 932.91 g/mol
• Exact Mass: 932.21
• IUPAC Name: N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc(C(=O)Nc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)nc2)n(Cc2csc(N3CCCCC3)n2)c1
• InChI: InChI=1S/C21H23N5O3S.C20H22IN5OS/c1-14-9-18(19(27)23-15-5-6-17(20(28)29)22-10-15)26(11-14)12-16-13-30-21(24-16)25-7-3-2-4-8-25;1-14-9-17(19(27)23-15-5-6-18(21)22-10-15)26(11-14)12-16-13-28-20(24-16)25-7-3-2-4-8-25/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27)(H,28,29);5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27)
• InChIKey: VZVOREGDSDOYMC-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 163.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.91
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 161445539) is N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)nc2)n(Cc2csc(N3CCCCC3)n2)c1.

What is the InChIKey of N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?

The InChIKey is VZVOREGDSDOYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S.C20H22IN5OS/c1-14-9-18(19(27)23-15-5-6-17(20(28)29)22-10-15)26(11-14)12-16-13-30-21(24-16)25-7-3-2-4-8-25;1-14-9-17(19(27)23-15-5-6-18(21)22-10-15)26(11-14)12-16-13-28-20(24-16)25-7-3-2-4-8-25/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27)(H,28,29);5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27).

What are the key properties of N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?

N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 932.91 g/mol, XLogP of 8.18, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-iodo-3-pyridinyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 161445539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).