(E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one

C25H23FN4O2 — CID 144998575

IUPAC(E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one
SMILESC/C(=C\CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccc(F)n3)cn1)CC21CC1
InChIInChI=1S/C25H23FN4O2/c1-16(4-3-11-31)23(32)17-7-8-19-21(12-17)30(15-25(19)9-10-25)24-27-13-18(14-28-24)20-5-2-6-22(26)29-20/h2,4-8,12-14,31H,3,9-11,15H2,1H3/b16-4+
InChIKeyBZGZZIVIECXGNG-AYSLTRBKSA-N
MW430.48 g/mol
LogP4.37
Rot. Bonds6

About (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one

(E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one (PubChem CID 144998575) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one
PubChem CID144998575
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name(E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one
SMILESC/C(=C\CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccc(F)n3)cn1)CC21CC1
InChIInChI=1S/C25H23FN4O2/c1-16(4-3-11-31)23(32)17-7-8-19-21(12-17)30(15-25(19)9-10-25)24-27-13-18(14-28-24)20-5-2-6-22(26)29-20/h2,4-8,12-14,31H,3,9-11,15H2,1H3/b16-4+
InChIKeyBZGZZIVIECXGNG-AYSLTRBKSA-N
XLogP4.37
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one (CID 144998575) is (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one is C/C(=C\CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccc(F)n3)cn1)CC21CC1.
What is the InChIKey of (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one?
The InChIKey is BZGZZIVIECXGNG-AYSLTRBKSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-16(4-3-11-31)23(32)17-7-8-19-21(12-17)30(15-25(19)9-10-25)24-27-13-18(14-28-24)20-5-2-6-22(26)29-20/h2,4-8,12-14,31H,3,9-11,15H2,1H3/b16-4+.
What are the key properties of (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one?
(E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one has a molecular weight of 430.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[5-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-5-hydroxy-2-methylpent-2-en-1-one is sourced from PubChem (CID 144998575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).