N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide

C31H27N5O2 — CID 122421656

About N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide

N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 122421656) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
• PubChem CID: 122421656
• Molecular Formula: C31H27N5O2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)Nc5ccc(C(C)C)cc5)nc4)c3c2)c1
• InChI: InChI=1S/C31H27N5O2/c1-4-29(37)35-25-7-5-6-21(14-25)23-15-26-27(18-34-30(26)33-17-23)22-10-13-28(32-16-22)31(38)36-24-11-8-20(9-12-24)19(2)3/h4-19H,1H2,2-3H3,(H,33,34)(H,35,37)(H,36,38)
• InChIKey: PPORXCOGNGSJSJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide (CID 122421656) is N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)Nc5ccc(C(C)C)cc5)nc4)c3c2)c1.

What is the InChIKey of N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

The InChIKey is PPORXCOGNGSJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-4-29(37)35-25-7-5-6-21(14-25)23-15-26-27(18-34-30(26)33-17-23)22-10-13-28(32-16-22)31(38)36-24-11-8-20(9-12-24)19(2)3/h4-19H,1H2,2-3H3,(H,33,34)(H,35,37)(H,36,38).

What are the key properties of N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122421656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).