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

C24H25F4N5O2 — CID 162749131

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

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (PubChem CID 162749131) has the molecular formula C24H25F4N5O2 and a molecular weight of 491.49 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 162749131
• Molecular Formula: C24H25F4N5O2
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.19
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• SMILES: CN1CC(c2cc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c(F)cnc3[nH]2)C1
• InChI: InChI=1S/C24H25F4N5O2/c1-32-11-14(12-32)20-9-17-21(18(25)10-30-22(17)31-20)13-4-6-33(7-5-13)23(34)16-3-2-15(8-19(16)29)35-24(26,27)28/h2-3,8-10,13-14H,4-7,11-12,29H2,1H3,(H,30,31)
• InChIKey: DQWZDOKNPCKZED-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (CID 162749131) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is CN1CC(c2cc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c(F)cnc3[nH]2)C1.

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

The InChIKey is DQWZDOKNPCKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O2/c1-32-11-14(12-32)20-9-17-21(18(25)10-30-22(17)31-20)13-4-6-33(7-5-13)23(34)16-3-2-15(8-19(16)29)35-24(26,27)28/h2-3,8-10,13-14H,4-7,11-12,29H2,1H3,(H,30,31).

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

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone has a molecular weight of 491.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162749131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).