1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C27H26F3N5O2 — CID 162493561

About 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 162493561) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 162493561
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1c(N2CCC3(CC2)CN(C(=O)C=C)C3)ccc(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
• InChI: InChI=1S/C27H26F3N5O2/c1-4-22(36)35-14-26(15-35)9-11-34(12-10-26)20-7-8-21(37-16-27(28,29)30)24(25(20)31-3)23-17(2)5-6-19-18(23)13-32-33-19/h4-8,13H,1,9-12,14-16H2,2H3,(H,32,33)
• InChIKey: BSMRHMYLMOJUPQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 65.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 162493561) is 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is [C-]#[N+]c1c(N2CCC3(CC2)CN(C(=O)C=C)C3)ccc(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12.

What is the InChIKey of 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is BSMRHMYLMOJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-4-22(36)35-14-26(15-35)9-11-34(12-10-26)20-7-8-21(37-16-27(28,29)30)24(25(20)31-3)23-17(2)5-6-19-18(23)13-32-33-19/h4-8,13H,1,9-12,14-16H2,2H3,(H,32,33).

What are the key properties of 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 509.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 162493561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).