N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

C22H22F3N5O4S — CID 10097808

About N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 10097808) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
• PubChem CID: 10097808
• Molecular Formula: C22H22F3N5O4S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
• SMILES: CS(=O)(=O)NCCOc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O4S/c1-35(32,33)29-11-12-34-19-13-16(4-5-18(19)22(23,24)25)30-21(31)17-3-2-8-27-20(17)28-14-15-6-9-26-10-7-15/h2-10,13,29H,11-12,14H2,1H3,(H,27,28)(H,30,31)
• InChIKey: APHDSTCFYMBKQV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The IUPAC name of N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 10097808) is N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is CS(=O)(=O)NCCOc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)F.

What is the InChIKey of N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The InChIKey is APHDSTCFYMBKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-35(32,33)29-11-12-34-19-13-16(4-5-18(19)22(23,24)25)30-21(31)17-3-2-8-27-20(17)28-14-15-6-9-26-10-7-15/h2-10,13,29H,11-12,14H2,1H3,(H,27,28)(H,30,31).

What are the key properties of N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 10097808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).