(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone

C27H28F3N5O — CID 66848761

IUPAC(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CCC3)CC2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C27H28F3N5O/c1-18-4-6-21(24-31-11-3-12-32-24)22(14-18)25(36)35-13-10-26(8-2-9-26)15-20(35)17-34-23-7-5-19(16-33-23)27(28,29)30/h3-7,11-12,14,16,20H,2,8-10,13,15,17H2,1H3,(H,33,34)
InChIKeyXBVCXEPITMAZJS-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.75
Rot. Bonds5

About (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone

(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 66848761) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID66848761
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CCC3)CC2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C27H28F3N5O/c1-18-4-6-21(24-31-11-3-12-32-24)22(14-18)25(36)35-13-10-26(8-2-9-26)15-20(35)17-34-23-7-5-19(16-33-23)27(28,29)30/h3-7,11-12,14,16,20H,2,8-10,13,15,17H2,1H3,(H,33,34)
InChIKeyXBVCXEPITMAZJS-UHFFFAOYSA-N
XLogP5.75
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone (CID 66848761) is (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CCC3)CC2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is XBVCXEPITMAZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-18-4-6-21(24-31-11-3-12-32-24)22(14-18)25(36)35-13-10-26(8-2-9-26)15-20(35)17-34-23-7-5-19(16-33-23)27(28,29)30/h3-7,11-12,14,16,20H,2,8-10,13,15,17H2,1H3,(H,33,34).
What are the key properties of (5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone?
(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 495.55 g/mol, XLogP of 5.75, 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)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 66848761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).