3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide

C25H24F3N7OS2 — CID 144895106

About 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide

3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide (PubChem CID 144895106) has the molecular formula C25H24F3N7OS2 and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide
• PubChem CID: 144895106
• Molecular Formula: C25H24F3N7OS2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.14
• IUPAC Name: 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NSC2CCN(CC(F)(F)F)C2)c1
• InChI: InChI=1S/C25H24F3N7OS2/c1-15-22(24(38-33-15)32-21-12-29-19-7-2-3-8-20(19)31-21)23(36)30-16-5-4-6-17(11-16)34-37-18-9-10-35(13-18)14-25(26,27)28/h2-8,11-12,18,34H,9-10,13-14H2,1H3,(H,30,36)(H,31,32)
• InChIKey: AKLLCDCCNQPTFF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide (CID 144895106) is 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NSC2CCN(CC(F)(F)F)C2)c1.

What is the InChIKey of 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide?

The InChIKey is AKLLCDCCNQPTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7OS2/c1-15-22(24(38-33-15)32-21-12-29-19-7-2-3-8-20(19)31-21)23(36)30-16-5-4-6-17(11-16)34-37-18-9-10-35(13-18)14-25(26,27)28/h2-8,11-12,18,34H,9-10,13-14H2,1H3,(H,30,36)(H,31,32).

What are the key properties of 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide?

3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 144895106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).