[1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone

C26H26FN5O2 — CID 138403746

IUPAC[1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCNCC5)cc43)nc2)c1
InChIInChI=1S/C26H26FN5O2/c1-34-19-3-5-22(27)20(13-19)18-14-29-25(30-15-18)32-16-26(6-7-26)21-4-2-17(12-23(21)32)24(33)31-10-8-28-9-11-31/h2-5,12-15,28H,6-11,16H2,1H3
InChIKeyWVZIJPTYPFWEEF-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.52
Rot. Bonds4

About [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone

[1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone (PubChem CID 138403746) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
PubChem CID138403746
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name[1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCNCC5)cc43)nc2)c1
InChIInChI=1S/C26H26FN5O2/c1-34-19-3-5-22(27)20(13-19)18-14-29-25(30-15-18)32-16-26(6-7-26)21-4-2-17(12-23(21)32)24(33)31-10-8-28-9-11-31/h2-5,12-15,28H,6-11,16H2,1H3
InChIKeyWVZIJPTYPFWEEF-UHFFFAOYSA-N
XLogP3.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone (CID 138403746) is [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone is COc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCNCC5)cc43)nc2)c1.
What is the InChIKey of [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The InChIKey is WVZIJPTYPFWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-34-19-3-5-22(27)20(13-19)18-14-29-25(30-15-18)32-16-26(6-7-26)21-4-2-17(12-23(21)32)24(33)31-10-8-28-9-11-31/h2-5,12-15,28H,6-11,16H2,1H3.
What are the key properties of [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
[1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone has a molecular weight of 459.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 138403746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).