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

C31H29FN6OS — CID 145250075

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

N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide (PubChem CID 145250075) has the molecular formula C31H29FN6OS and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 145250075
• Molecular Formula: C31H29FN6OS
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)N/C(C=C1CC1)=C/C(=C\N)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)s5)cccc4[nH]3)c2n1
• InChI: InChI=1S/C31H29FN6OS/c1-31(2,3)30(39)34-19(13-17-7-8-17)14-18(16-33)22-9-10-24-28(36-22)29(38-37-24)25-15-21-20(5-4-6-23(21)35-25)26-11-12-27(32)40-26/h4-6,9-16,35H,7-8,33H2,1-3H3,(H,34,39)(H,37,38)/b18-16+,19-14+
• InChIKey: ILYCKOSATNZSCT-JUGQDKELSA-N
• XLogP: 7.04
• TPSA: 112.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide (CID 145250075) is N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N/C(C=C1CC1)=C/C(=C\N)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)s5)cccc4[nH]3)c2n1.

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

The InChIKey is ILYCKOSATNZSCT-JUGQDKELSA-N. The full InChI is InChI=1S/C31H29FN6OS/c1-31(2,3)30(39)34-19(13-17-7-8-17)14-18(16-33)22-9-10-24-28(36-22)29(38-37-24)25-15-21-20(5-4-6-23(21)35-25)26-11-12-27(32)40-26/h4-6,9-16,35H,7-8,33H2,1-3H3,(H,34,39)(H,37,38)/b18-16+,19-14+.

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

N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide has a molecular weight of 552.68 g/mol, XLogP of 7.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 145250075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).