N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide

C24H14F5IN4O3S — CID 89032922

About N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 89032922) has the molecular formula C24H14F5IN4O3S and a molecular weight of 660.36 g/mol. Its IUPAC name is N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 89032922
• Molecular Formula: C24H14F5IN4O3S
• Molecular Weight: 660.36 g/mol
• Exact Mass: 659.98
• IUPAC Name: N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)c(I)cc1F)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C24H14F5IN4O3S/c25-13-8-14(30)17(9-16(13)31-21(36)11-2-1-3-12(19(11)26)24(27,28)29)37-18-7-6-15-22(33-18)38-23(32-15)34-20(35)10-4-5-10/h1-3,6-10H,4-5H2,(H,31,36)(H,32,34,35)
• InChIKey: CEJAWYUPEYQHCP-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.36
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 89032922) is N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide is O=C(Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)c(I)cc1F)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is CEJAWYUPEYQHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5IN4O3S/c25-13-8-14(30)17(9-16(13)31-21(36)11-2-1-3-12(19(11)26)24(27,28)29)37-18-7-6-15-22(33-18)38-23(32-15)34-20(35)10-4-5-10/h1-3,6-10H,4-5H2,(H,31,36)(H,32,34,35).

What are the key properties of N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 660.36 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).