4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide

C23H25ClFN5O3S — CID 118211373

About 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide (PubChem CID 118211373) has the molecular formula C23H25ClFN5O3S and a molecular weight of 506.00 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide
• PubChem CID: 118211373
• Molecular Formula: C23H25ClFN5O3S
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.14
• IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide
• SMILES: CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
• InChI: InChI=1S/C23H25ClFN5O3S/c1-14(2)17-13-28-21(16-10-15(24)4-5-19(16)25)11-22(17)30-20-6-7-26-12-18(20)23(31)27-8-9-29-34(3,32)33/h4-7,10-14,29H,8-9H2,1-3H3,(H,27,31)(H,26,28,30)
• InChIKey: ATSRJSICZUBQJU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide (CID 118211373) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?

The InChIKey is ATSRJSICZUBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3S/c1-14(2)17-13-28-21(16-10-15(24)4-5-19(16)25)11-22(17)30-20-6-7-26-12-18(20)23(31)27-8-9-29-34(3,32)33/h4-7,10-14,29H,8-9H2,1-3H3,(H,27,31)(H,26,28,30).

What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 118211373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).