1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea

C27H19ClF4N6O3S — CID 136970162

About 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea (PubChem CID 136970162) has the molecular formula C27H19ClF4N6O3S and a molecular weight of 619.00 g/mol. Its IUPAC name is 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea
• PubChem CID: 136970162
• Molecular Formula: C27H19ClF4N6O3S
• Molecular Weight: 619.00 g/mol
• Exact Mass: 618.09
• IUPAC Name: 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea
• SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)cc(F)c(-c3cc(C(F)(F)F)no3)c21
• InChI: InChI=1S/C27H19ClF4N6O3S/c1-26(2)11-38(22-16(39)9-12(29)20(21(22)26)17-10-18(37-41-17)27(30,31)32)15-6-4-3-5-13(15)33-24(40)36-25-34-14-7-8-19(28)35-23(14)42-25/h3-10,39H,11H2,1-2H3,(H2,33,34,36,40)
• InChIKey: JVNGMNMHLRVGCW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 116.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.00
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea?

The IUPAC name of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea (CID 136970162) is 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea?

The canonical SMILES for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)cc(F)c(-c3cc(C(F)(F)F)no3)c21.

What is the InChIKey of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea?

The InChIKey is JVNGMNMHLRVGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N6O3S/c1-26(2)11-38(22-16(39)9-12(29)20(21(22)26)17-10-18(37-41-17)27(30,31)32)15-6-4-3-5-13(15)33-24(40)36-25-34-14-7-8-19(28)35-23(14)42-25/h3-10,39H,11H2,1-2H3,(H2,33,34,36,40).

What are the key properties of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea?

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea has a molecular weight of 619.00 g/mol, XLogP of 7.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 136970162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).