N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide

C32H30FN5O — CID 137087929

About N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide

N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide (PubChem CID 137087929) has the molecular formula C32H30FN5O and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
• PubChem CID: 137087929
• Molecular Formula: C32H30FN5O
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(C)cc(F)c5)cncc4[nH]3)c2c1)NC(=O)C(C)C
• InChI: InChI=1S/C32H30FN5O/c1-6-20(13-24(7-2)35-32(39)18(3)4)21-8-9-28-26(14-21)31(38-37-28)29-15-25-27(16-34-17-30(25)36-29)22-10-19(5)11-23(33)12-22/h6-18,36H,2H2,1,3-5H3,(H,35,39)(H,37,38)/b20-6+,24-13+
• InChIKey: NKFZARGTWQUMGZ-AIKXHJLHSA-N
• XLogP: 7.47
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?

The IUPAC name of N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide (CID 137087929) is N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?

The canonical SMILES for N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(C)cc(F)c5)cncc4[nH]3)c2c1)NC(=O)C(C)C.

What is the InChIKey of N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?

The InChIKey is NKFZARGTWQUMGZ-AIKXHJLHSA-N. The full InChI is InChI=1S/C32H30FN5O/c1-6-20(13-24(7-2)35-32(39)18(3)4)21-8-9-28-26(14-21)31(38-37-28)29-15-25-27(16-34-17-30(25)36-29)22-10-19(5)11-23(33)12-22/h6-18,36H,2H2,1,3-5H3,(H,35,39)(H,37,38)/b20-6+,24-13+.

What are the key properties of N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?

N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide has a molecular weight of 519.62 g/mol, XLogP of 7.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide is sourced from PubChem (CID 137087929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).