N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide

C29H40ClFN6O — CID 170281966

About N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide

N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide (PubChem CID 170281966) has the molecular formula C29H40ClFN6O and a molecular weight of 543.13 g/mol. Its IUPAC name is N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide.

Molecular Properties

• Compound Name: N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
• PubChem CID: 170281966
• Molecular Formula: C29H40ClFN6O
• Molecular Weight: 543.13 g/mol
• Exact Mass: 542.29
• IUPAC Name: N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
• SMILES: C=CCCN(/C(=N\C)c1cc(Cl)c(N2CC(F)C2)nc1N(C=O)c1c(CC)cccc1CC)C(C)CNC
• InChI: InChI=1S/C29H40ClFN6O/c1-7-10-14-36(20(4)16-32-5)27(33-6)24-15-25(30)29(35-17-23(31)18-35)34-28(24)37(19-38)26-21(8-2)12-11-13-22(26)9-3/h7,11-13,15,19-20,23,32H,1,8-10,14,16-18H2,2-6H3/b33-27-
• InChIKey: NTTAJHHHVNEMGQ-KGGMANCPSA-N
• XLogP: 5.17
• TPSA: 64.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.13
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The IUPAC name of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide (CID 170281966) is N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide.

What is the SMILES notation for N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The canonical SMILES for N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide is C=CCCN(/C(=N\C)c1cc(Cl)c(N2CC(F)C2)nc1N(C=O)c1c(CC)cccc1CC)C(C)CNC.

What is the InChIKey of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The InChIKey is NTTAJHHHVNEMGQ-KGGMANCPSA-N. The full InChI is InChI=1S/C29H40ClFN6O/c1-7-10-14-36(20(4)16-32-5)27(33-6)24-15-25(30)29(35-17-23(31)18-35)34-28(24)37(19-38)26-21(8-2)12-11-13-22(26)9-3/h7,11-13,15,19-20,23,32H,1,8-10,14,16-18H2,2-6H3/b33-27-.

What are the key properties of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide has a molecular weight of 543.13 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide is sourced from PubChem (CID 170281966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).