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

C28H34FN5O2 — CID 162748949

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

(2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748949) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 162748949
• Molecular Formula: C28H34FN5O2
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.27
• IUPAC Name: (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• SMILES: CN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC6CC6)cc5N)CC4)c(F)cnc3[nH]2)CC1
• InChI: InChI=1S/C28H34FN5O2/c1-33-10-6-17(7-11-33)25-15-22-26(23(29)16-31-27(22)32-25)18-8-12-34(13-9-18)28(35)21-5-4-20(14-24(21)30)36-19-2-3-19/h4-5,14-19H,2-3,6-13,30H2,1H3,(H,31,32)
• InChIKey: QEPJULHKOINRAJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	4.65
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-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (CID 162748949) is (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is CN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC6CC6)cc5N)CC4)c(F)cnc3[nH]2)CC1.

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

The InChIKey is QEPJULHKOINRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-33-10-6-17(7-11-33)25-15-22-26(23(29)16-31-27(22)32-25)18-8-12-34(13-9-18)28(35)21-5-4-20(14-24(21)30)36-19-2-3-19/h4-5,14-19H,2-3,6-13,30H2,1H3,(H,31,32).

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

(2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone has a molecular weight of 491.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).