1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one

C29H38Cl2FN7O2 — CID 166542981

About 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one

1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166542981) has the molecular formula C29H38Cl2FN7O2 and a molecular weight of 606.57 g/mol. Its IUPAC name is 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 166542981
• Molecular Formula: C29H38Cl2FN7O2
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.24
• IUPAC Name: 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)cc(Cl)c(Cl)c1-c1c(N2CCN(CC)C[C@]2(C)COC)nn(C2CC3(C2)CN(C(=O)C(=C)F)C3)c1C
• InChI: InChI=1S/C29H38Cl2FN7O2/c1-6-36-7-8-38(28(4,13-36)16-41-5)26-23(24-20(12-33)22(34)9-21(30)25(24)31)18(3)39(35-26)19-10-29(11-19)14-37(15-29)27(40)17(2)32/h9,12,19,33H,2,6-8,10-11,13-16,34H2,1,3-5H3/b33-12+/t28-/m1/s1
• InChIKey: NXHCSCJNWPFDSD-ZKSBERDJSA-N
• XLogP: 4.94
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 166542981) is 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one is [H]/N=C/c1c(N)cc(Cl)c(Cl)c1-c1c(N2CCN(CC)C[C@]2(C)COC)nn(C2CC3(C2)CN(C(=O)C(=C)F)C3)c1C.

What is the InChIKey of 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is NXHCSCJNWPFDSD-ZKSBERDJSA-N. The full InChI is InChI=1S/C29H38Cl2FN7O2/c1-6-36-7-8-38(28(4,13-36)16-41-5)26-23(24-20(12-33)22(34)9-21(30)25(24)31)18(3)39(35-26)19-10-29(11-19)14-37(15-29)27(40)17(2)32/h9,12,19,33H,2,6-8,10-11,13-16,34H2,1,3-5H3/b33-12+/t28-/m1/s1.

What are the key properties of 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one?

1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 606.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166542981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).