(5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone

C26H26F3N5O — CID 66848440

IUPAC(5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C26H26F3N5O/c1-17-3-5-20(23-30-10-2-11-31-23)21(13-17)24(35)34-12-9-25(7-8-25)14-19(34)16-33-22-6-4-18(15-32-22)26(27,28)29/h2-6,10-11,13,15,19H,7-9,12,14,16H2,1H3,(H,32,33)
InChIKeyGVQLQHIANUVMJG-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.36
Rot. Bonds5

About (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone

(5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 66848440) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
PubChem CID66848440
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name(5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C26H26F3N5O/c1-17-3-5-20(23-30-10-2-11-31-23)21(13-17)24(35)34-12-9-25(7-8-25)14-19(34)16-33-22-6-4-18(15-32-22)26(27,28)29/h2-6,10-11,13,15,19H,7-9,12,14,16H2,1H3,(H,32,33)
InChIKeyGVQLQHIANUVMJG-UHFFFAOYSA-N
XLogP5.36
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone (CID 66848440) is (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The canonical SMILES for (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The InChIKey is GVQLQHIANUVMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-17-3-5-20(23-30-10-2-11-31-23)21(13-17)24(35)34-12-9-25(7-8-25)14-19(34)16-33-22-6-4-18(15-32-22)26(27,28)29/h2-6,10-11,13,15,19H,7-9,12,14,16H2,1H3,(H,32,33).
What are the key properties of (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
(5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyrimidin-2-ylphenyl)-[7-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 66848440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).