(2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide

C28H37FN8O2 — CID 170635419

About (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide

(2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide (PubChem CID 170635419) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide.

Molecular Properties

• Compound Name: (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide
• PubChem CID: 170635419
• Molecular Formula: C28H37FN8O2
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.30
• IUPAC Name: (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide
• SMILES: C=CC(=N\C=C(\c1cnn(C)c1)C(C)CC)/C(=C\N)C(=O)Nc1cc(NC(=O)CC2CCCN2C)cnc1F
• InChI: InChI=1S/C28H37FN8O2/c1-6-18(3)23(19-14-33-37(5)17-19)16-31-24(7-2)22(13-30)28(39)35-25-11-20(15-32-27(25)29)34-26(38)12-21-9-8-10-36(21)4/h7,11,13-18,21H,2,6,8-10,12,30H2,1,3-5H3,(H,34,38)(H,35,39)/b22-13+,23-16+,31-24+
• InChIKey: NSQVCOTYHZCFAY-BEHTWGLQSA-N
• XLogP: 3.87
• TPSA: 130.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide?

The IUPAC name of (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide (CID 170635419) is (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide.

What is the SMILES notation for (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide?

The canonical SMILES for (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide is C=CC(=N\C=C(\c1cnn(C)c1)C(C)CC)/C(=C\N)C(=O)Nc1cc(NC(=O)CC2CCCN2C)cnc1F.

What is the InChIKey of (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide?

The InChIKey is NSQVCOTYHZCFAY-BEHTWGLQSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-6-18(3)23(19-14-33-37(5)17-19)16-31-24(7-2)22(13-30)28(39)35-25-11-20(15-32-27(25)29)34-26(38)12-21-9-8-10-36(21)4/h7,11,13-18,21H,2,6,8-10,12,30H2,1,3-5H3,(H,34,38)(H,35,39)/b22-13+,23-16+,31-24+.

What are the key properties of (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide?

(2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide has a molecular weight of 536.66 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide is sourced from PubChem (CID 170635419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).