N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide

C36H29FN6O — CID 145249938

About N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide

N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide (PubChem CID 145249938) has the molecular formula C36H29FN6O and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide
• PubChem CID: 145249938
• Molecular Formula: C36H29FN6O
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide
• SMILES: N/C=C(\C=C(/C=C1CC1)NC(=O)Cc1ccccc1)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)cccc4[nH]3)c2n1
• InChI: InChI=1S/C36H29FN6O/c37-29-11-5-4-9-27(29)26-10-6-12-31-28(26)20-33(40-31)36-35-32(42-43-36)16-15-30(41-35)24(21-38)19-25(17-23-13-14-23)39-34(44)18-22-7-2-1-3-8-22/h1-12,15-17,19-21,40H,13-14,18,38H2,(H,39,44)(H,42,43)/b24-21+,25-19+
• InChIKey: JOKNKJFRBYLAEY-VHPUFAANSA-N
• XLogP: 7.17
• TPSA: 112.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide?

The IUPAC name of N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide (CID 145249938) is N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide is N/C=C(\C=C(/C=C1CC1)NC(=O)Cc1ccccc1)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)cccc4[nH]3)c2n1.

What is the InChIKey of N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide?

The InChIKey is JOKNKJFRBYLAEY-VHPUFAANSA-N. The full InChI is InChI=1S/C36H29FN6O/c37-29-11-5-4-9-27(29)26-10-6-12-31-28(26)20-33(40-31)36-35-32(42-43-36)16-15-30(41-35)24(21-38)19-25(17-23-13-14-23)39-34(44)18-22-7-2-1-3-8-22/h1-12,15-17,19-21,40H,13-14,18,38H2,(H,39,44)(H,42,43)/b24-21+,25-19+.

What are the key properties of N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide?

N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide has a molecular weight of 580.67 g/mol, XLogP of 7.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide is sourced from PubChem (CID 145249938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).