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

C26H26F3N5O — CID 67497815

IUPAC(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C26H26F3N5O/c1-17-6-7-19(23-30-11-3-12-31-23)20(14-17)24(35)34-13-10-25(8-9-25)15-18(34)16-32-22-5-2-4-21(33-22)26(27,28)29/h2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyOQUUVZDSDBOTRX-SFHVURJKSA-N
MW481.52 g/mol
LogP5.36
Rot. Bonds5

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

(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 67497815) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
PubChem CID67497815
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C26H26F3N5O/c1-17-6-7-19(23-30-11-3-12-31-23)20(14-17)24(35)34-13-10-25(8-9-25)15-18(34)16-32-22-5-2-4-21(33-22)26(27,28)29/h2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyOQUUVZDSDBOTRX-SFHVURJKSA-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

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

Related Compounds

Bafetinib
CID 11387605
Flumatinib
CID 46848036
BPKDi
CID 46901383
4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
CID 4369496
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
VX-984
CID 72188357
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 11302050
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone (CID 67497815) is (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(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)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The canonical SMILES for (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
The InChIKey is OQUUVZDSDBOTRX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-17-6-7-19(23-30-11-3-12-31-23)20(14-17)24(35)34-13-10-25(8-9-25)15-18(34)16-32-22-5-2-4-21(33-22)26(27,28)29/h2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,32,33)/t18-/m0/s1.
What are the key properties of (5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone?
(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(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)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 67497815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).