2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide

C34H43F3N8O2 — CID 162484976

IUPAC2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide
SMILESCOc1ncc(-c2ccc(C(C(=O)NCC(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC6(CCCC6)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H43F3N8O2/c1-21(2)14-39-30(46)28(27-11-8-23(15-38-27)24-16-41-32(47-3)42-17-24)22-6-9-25(10-7-22)43-31-40-18-26(34(35,36)37)29(44-31)45-19-33(20-45)12-4-5-13-33/h8,11,15-18,21-22,25,28H,4-7,9-10,12-14,19-20H2,1-3H3,(H,39,46)(H,40,43,44)
InChIKeyFMIIHAQEQJYPQK-UHFFFAOYSA-N
MW652.77 g/mol
LogP6.26
Rot. Bonds10

About 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide

2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide (PubChem CID 162484976) has the molecular formula C34H43F3N8O2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide
PubChem CID162484976
Molecular FormulaC34H43F3N8O2
Molecular Weight652.77 g/mol
Exact Mass652.35
IUPAC Name2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide
SMILESCOc1ncc(-c2ccc(C(C(=O)NCC(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC6(CCCC6)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H43F3N8O2/c1-21(2)14-39-30(46)28(27-11-8-23(15-38-27)24-16-41-32(47-3)42-17-24)22-6-9-25(10-7-22)43-31-40-18-26(34(35,36)37)29(44-31)45-19-33(20-45)12-4-5-13-33/h8,11,15-18,21-22,25,28H,4-7,9-10,12-14,19-20H2,1-3H3,(H,39,46)(H,40,43,44)
InChIKeyFMIIHAQEQJYPQK-UHFFFAOYSA-N
XLogP6.26
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide (CID 162484976) is 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide is COc1ncc(-c2ccc(C(C(=O)NCC(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC6(CCCC6)C5)n4)CC3)nc2)cn1.
What is the InChIKey of 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide?
The InChIKey is FMIIHAQEQJYPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N8O2/c1-21(2)14-39-30(46)28(27-11-8-23(15-38-27)24-16-41-32(47-3)42-17-24)22-6-9-25(10-7-22)43-31-40-18-26(34(35,36)37)29(44-31)45-19-33(20-45)12-4-5-13-33/h8,11,15-18,21-22,25,28H,4-7,9-10,12-14,19-20H2,1-3H3,(H,39,46)(H,40,43,44).
What are the key properties of 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide?
2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide has a molecular weight of 652.77 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-azaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 162484976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).