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

C26H29F4N5O2 — CID 162749175

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

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (PubChem CID 162749175) has the molecular formula C26H29F4N5O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-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-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 162749175
• Molecular Formula: C26H29F4N5O2
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.23
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• SMILES: CN1CCCC(c2cc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c(F)cnc3[nH]2)C1
• InChI: InChI=1S/C26H29F4N5O2/c1-34-8-2-3-16(14-34)22-12-19-23(20(27)13-32-24(19)33-22)15-6-9-35(10-7-15)25(36)18-5-4-17(11-21(18)31)37-26(28,29)30/h4-5,11-13,15-16H,2-3,6-10,14,31H2,1H3,(H,32,33)
• InChIKey: CXIRQOMVWDMIBI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.01
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-methylpiperidin-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-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (CID 162749175) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is CN1CCCC(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-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

The InChIKey is CXIRQOMVWDMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O2/c1-34-8-2-3-16(14-34)22-12-19-23(20(27)13-32-24(19)33-22)15-6-9-35(10-7-15)25(36)18-5-4-17(11-21(18)31)37-26(28,29)30/h4-5,11-13,15-16H,2-3,6-10,14,31H2,1H3,(H,32,33).

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

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone has a molecular weight of 519.54 g/mol, XLogP of 5.01, 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-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162749175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).