N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide

C31H28N6O2 — CID 122421469

About N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide

N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 122421469) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
• PubChem CID: 122421469
• Molecular Formula: C31H28N6O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-(2-methyl-6-propan-2-yl-3-pyridinyl)-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)nc5C)nc4)c3c2)c1
• InChI: InChI=1S/C31H28N6O2/c1-5-29(38)36-23-8-6-7-20(13-23)22-14-24-25(17-34-30(24)33-16-22)21-9-10-28(32-15-21)31(39)37-27-12-11-26(18(2)3)35-19(27)4/h5-18H,1H2,2-4H3,(H,33,34)(H,36,38)(H,37,39)
• InChIKey: UORZLYXTPJBQPD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
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-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide (CID 122421469) is N-(2-methyl-6-propan-2-yl-3-pyridinyl)-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-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-methyl-6-propan-2-yl-3-pyridinyl)-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)nc5C)nc4)c3c2)c1.

What is the InChIKey of N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

The InChIKey is UORZLYXTPJBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2/c1-5-29(38)36-23-8-6-7-20(13-23)22-14-24-25(17-34-30(24)33-16-22)21-9-10-28(32-15-21)31(39)37-27-12-11-26(18(2)3)35-19(27)4/h5-18H,1H2,2-4H3,(H,33,34)(H,36,38)(H,37,39).

What are the key properties of N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?

N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).