[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone

C24H26F3N5O4S — CID 162749290

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone (PubChem CID 162749290) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone
• PubChem CID: 162749290
• Molecular Formula: C24H26F3N5O4S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.17
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone
• SMILES: Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(N4CCS(=O)(=O)CC4)cc23)CC1
• InChI: InChI=1S/C24H26F3N5O4S/c25-24(26,27)36-17-1-2-18(21(28)12-17)23(33)32-5-3-15(4-6-32)20-14-30-22-19(20)11-16(13-29-22)31-7-9-37(34,35)10-8-31/h1-2,11-15H,3-10,28H2,(H,29,30)
• InChIKey: QFJSJBREDLAHIP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone (CID 162749290) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(N4CCS(=O)(=O)CC4)cc23)CC1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone?

The InChIKey is QFJSJBREDLAHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c25-24(26,27)36-17-1-2-18(21(28)12-17)23(33)32-5-3-15(4-6-32)20-14-30-22-19(20)11-16(13-29-22)31-7-9-37(34,35)10-8-31/h1-2,11-15H,3-10,28H2,(H,29,30).

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone has a molecular weight of 537.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162749290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).