oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C25H22F3N5O5S2 — CID 138562731

About oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138562731) has the molecular formula C25H22F3N5O5S2 and a molecular weight of 593.61 g/mol. Its IUPAC name is oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 138562731
• Molecular Formula: C25H22F3N5O5S2
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.10
• IUPAC Name: oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: O=C(OC1COC1)N1CCN(c2ccnc3c2cc(-c2nc(C(F)(F)F)cs2)n3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C25H22F3N5O5S2/c26-25(27,28)21-15-39-23(30-21)20-12-18-19(31-8-10-32(11-9-31)24(34)38-16-13-37-14-16)6-7-29-22(18)33(20)40(35,36)17-4-2-1-3-5-17/h1-7,12,15-16H,8-11,13-14H2
• InChIKey: OSIPZDGQEFNDFP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 106.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138562731) is oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is O=C(OC1COC1)N1CCN(c2ccnc3c2cc(-c2nc(C(F)(F)F)cs2)n3S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is OSIPZDGQEFNDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O5S2/c26-25(27,28)21-15-39-23(30-21)20-12-18-19(31-8-10-32(11-9-31)24(34)38-16-13-37-14-16)6-7-29-22(18)33(20)40(35,36)17-4-2-1-3-5-17/h1-7,12,15-16H,8-11,13-14H2.

What are the key properties of oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 593.61 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-yl 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138562731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).