N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

C33H34FN7O — CID 156759665

About N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (PubChem CID 156759665) has the molecular formula C33H34FN7O and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
• PubChem CID: 156759665
• Molecular Formula: C33H34FN7O
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.28
• IUPAC Name: N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(CC)c4)cc23)cc(F)c1C
• InChI: InChI=1S/C33H34FN7O/c1-5-30(42)37-29-17-23(16-28(34)21(29)3)31-27-15-24(25-19-36-41(6-2)20-25)18-35-33(27)38-32(31)22-7-9-26(10-8-22)40-13-11-39(4)12-14-40/h5,7-10,15-20H,1,6,11-14H2,2-4H3,(H,35,38)(H,37,42)
• InChIKey: PWDZKFKVLAZJFF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (CID 156759665) is N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(CC)c4)cc23)cc(F)c1C.

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

The InChIKey is PWDZKFKVLAZJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O/c1-5-30(42)37-29-17-23(16-28(34)21(29)3)31-27-15-24(25-19-36-41(6-2)20-25)18-35-33(27)38-32(31)22-7-9-26(10-8-22)40-13-11-39(4)12-14-40/h5,7-10,15-20H,1,6,11-14H2,2-4H3,(H,35,38)(H,37,42).

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

N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide has a molecular weight of 563.68 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(1-ethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).