4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen

C29H40N6O4S — CID 158234359

About 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen

4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 158234359) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen
• PubChem CID: 158234359
• Molecular Formula: C29H40N6O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.28
• IUPAC Name: 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCNS(C)(=O)=O)c4)ccc3n2C)cc1C1CCCC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H34N6O4S.3H2/c1-19-8-9-21(16-24(19)20-6-4-5-7-20)33-29-34-25-17-22(10-11-27(25)35(29)2)39-23-12-13-30-26(18-23)28(36)31-14-15-32-40(3,37)38;;;/h8-13,16-18,20,32H,4-7,14-15H2,1-3H3,(H,31,36)(H,33,34);3*1H
• InChIKey: GETVOWNNYMCNRR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen?

The IUPAC name of 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen (CID 158234359) is 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCNS(C)(=O)=O)c4)ccc3n2C)cc1C1CCCC1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen?

The InChIKey is GETVOWNNYMCNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S.3H2/c1-19-8-9-21(16-24(19)20-6-4-5-7-20)33-29-34-25-17-22(10-11-27(25)35(29)2)39-23-12-13-30-26(18-23)28(36)31-14-15-32-40(3,37)38;;;/h8-13,16-18,20,32H,4-7,14-15H2,1-3H3,(H,31,36)(H,33,34);3*1H.

What are the key properties of 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen?

4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 568.74 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158234359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).