N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

C25H26FN5O2 — CID 156759597

About N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (PubChem CID 156759597) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
• PubChem CID: 156759597
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC(C)C)cc23)cc(F)c1C
• InChI: InChI=1S/C25H26FN5O2/c1-6-22(32)29-21-8-16(7-20(26)15(21)4)23-19-9-18(33-13-14(2)3)11-27-25(19)30-24(23)17-10-28-31(5)12-17/h6-12,14H,1,13H2,2-5H3,(H,27,30)(H,29,32)
• InChIKey: AMOSDLQPHKFJDR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (CID 156759597) is N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC(C)C)cc23)cc(F)c1C.

What is the InChIKey of N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?

The InChIKey is AMOSDLQPHKFJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-6-22(32)29-21-8-16(7-20(26)15(21)4)23-19-9-18(33-13-14(2)3)11-27-25(19)30-24(23)17-10-28-31(5)12-17/h6-12,14H,1,13H2,2-5H3,(H,27,30)(H,29,32).

What are the key properties of N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?

N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide has a molecular weight of 447.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156759597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).