(E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate

C29H41ClFN7O5 — CID 153403363

About (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate

(E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate (PubChem CID 153403363) has the molecular formula C29H41ClFN7O5 and a molecular weight of 622.14 g/mol. Its IUPAC name is (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate.

Molecular Properties

• Compound Name: (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate
• PubChem CID: 153403363
• Molecular Formula: C29H41ClFN7O5
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.28
• IUPAC Name: (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate
• SMILES: CC.CC(C)Cc1ncc(F)c2nc(Cn3c(Cl)ccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12.COC(N)=O
• InChI: InChI=1S/C25H30ClFN6O3.C2H5NO2.C2H6/c1-15(2)12-18-24-23(16(27)13-28-18)30-20(31-24)14-33-19(26)11-10-17(25(33)36)29-21(34)8-6-5-7-9-22(35)32(3)4;1-5-2(3)4;1-2/h7,9-11,13,15H,5-6,8,12,14H2,1-4H3,(H,29,34)(H,30,31);1H3,(H2,3,4);1-2H3/b9-7+
• InChIKey: SLEVJNCBRZZICF-OJYIHNBOSA-N
• XLogP: 4.65
• TPSA: 165.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	4.65
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate?

The IUPAC name of (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate (CID 153403363) is (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate.

What is the SMILES notation for (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate?

The canonical SMILES for (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate is CC.CC(C)Cc1ncc(F)c2nc(Cn3c(Cl)ccc(NC(=O)CCC/C=C/C(=O)N(C)C)c3=O)[nH]c12.COC(N)=O.

What is the InChIKey of (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate?

The InChIKey is SLEVJNCBRZZICF-OJYIHNBOSA-N. The full InChI is InChI=1S/C25H30ClFN6O3.C2H5NO2.C2H6/c1-15(2)12-18-24-23(16(27)13-28-18)30-20(31-24)14-33-19(26)11-10-17(25(33)36)29-21(34)8-6-5-7-9-22(35)32(3)4;1-5-2(3)4;1-2/h7,9-11,13,15H,5-6,8,12,14H2,1-4H3,(H,29,34)(H,30,31);1H3,(H2,3,4);1-2H3/b9-7+;;.

What are the key properties of (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate?

(E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate has a molecular weight of 622.14 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[6-chloro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;ethane;methyl carbamate is sourced from PubChem (CID 153403363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).