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

C28H25N5O — CID 122421760

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

N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421760) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 122421760
• Molecular Formula: C28H25N5O
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.21
• IUPAC Name: N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(CCC6CC6)cc45)c3c2)c1
• InChI: InChI=1S/C28H25N5O/c1-2-26(34)32-20-5-3-4-18(12-20)19-13-23-25(16-31-27(23)30-15-19)22-10-11-29-28-24(22)14-21(33-28)9-8-17-6-7-17/h2-5,10-17H,1,6-9H2,(H,29,33)(H,30,31)(H,32,34)
• InChIKey: CFPKUXGKNAIFER-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421760) is N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]c(CCC6CC6)cc45)c3c2)c1.

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

The InChIKey is CFPKUXGKNAIFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-2-26(34)32-20-5-3-4-18(12-20)19-13-23-25(16-31-27(23)30-15-19)22-10-11-29-28-24(22)14-21(33-28)9-8-17-6-7-17/h2-5,10-17H,1,6-9H2,(H,29,33)(H,30,31)(H,32,34).

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

N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 447.54 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).