N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide

C30H28FN7O — CID 145250949

About N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide

N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide (PubChem CID 145250949) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide
• PubChem CID: 145250949
• Molecular Formula: C30H28FN7O
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide
• SMILES: C=N/C=C(\C=C(/C)NC(=O)CC(C)C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2n1
• InChI: InChI=1S/C30H28FN7O/c1-17(2)13-27(39)34-18(3)14-20(16-32-4)23-9-10-25-29(36-23)30(38-37-25)26-15-22-24(35-26)11-12-33-28(22)19-5-7-21(31)8-6-19/h5-12,14-17,35H,4,13H2,1-3H3,(H,34,39)(H,37,38)/b18-14+,20-16+
• InChIKey: AZZREMRFRWIFMK-YDRLBMNWSA-N
• XLogP: 6.41
• TPSA: 111.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide?

The IUPAC name of N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide (CID 145250949) is N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide.

What is the SMILES notation for N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide?

The canonical SMILES for N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide is C=N/C=C(\C=C(/C)NC(=O)CC(C)C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2n1.

What is the InChIKey of N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide?

The InChIKey is AZZREMRFRWIFMK-YDRLBMNWSA-N. The full InChI is InChI=1S/C30H28FN7O/c1-17(2)13-27(39)34-18(3)14-20(16-32-4)23-9-10-25-29(36-23)30(38-37-25)26-15-22-24(35-26)11-12-33-28(22)19-5-7-21(31)8-6-19/h5-12,14-17,35H,4,13H2,1-3H3,(H,34,39)(H,37,38)/b18-14+,20-16+.

What are the key properties of N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide?

N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide has a molecular weight of 521.60 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylbutanamide is sourced from PubChem (CID 145250949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).