methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate

C52H54F6N8O6 — CID 158520680

IUPACmethyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate
SMILESCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)OC)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CCC[C@H](Cc1ccc(C(=O)NCCC(=O)OC)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/2C26H27F3N4O3/c2*1-3-4-18(13-22-10-7-19(14-31-22)25(35)30-12-11-23(34)36-2)20-15-32-24(33-16-20)17-5-8-21(9-6-17)26(27,28)29/h2*5-10,14-16,18H,3-4,11-13H2,1-2H3,(H,30,35)/t2*18-/m10/s1
InChIKeyHMEIQVYLKSRCIN-JJMXQKMNSA-N
MW1001.04 g/mol
LogP9.95
Rot. Bonds20

About methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate

methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate (PubChem CID 158520680) has the molecular formula C52H54F6N8O6 and a molecular weight of 1001.04 g/mol. Its IUPAC name is methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate
PubChem CID158520680
Molecular FormulaC52H54F6N8O6
Molecular Weight1001.04 g/mol
Exact Mass1000.41
IUPAC Namemethyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate
SMILESCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)OC)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CCC[C@H](Cc1ccc(C(=O)NCCC(=O)OC)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/2C26H27F3N4O3/c2*1-3-4-18(13-22-10-7-19(14-31-22)25(35)30-12-11-23(34)36-2)20-15-32-24(33-16-20)17-5-8-21(9-6-17)26(27,28)29/h2*5-10,14-16,18H,3-4,11-13H2,1-2H3,(H,30,35)/t2*18-/m10/s1
InChIKeyHMEIQVYLKSRCIN-JJMXQKMNSA-N
XLogP9.95
TPSA188.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.04
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

3-[(6-{(S)-3-methyl-1-[2-(4-trifluoromethyl-phenyl)-pyrimidin-5-yl]-butylamino}-pyridine-3-carbonyl)-amino]-propionic acid
CID 57388936
N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]pyridine-3-carboxamide
CID 44522198
6-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 168288387
2-(5-(2-Fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-3-yl)pyrimidine-5-carboxamide
CID 118393458
(E)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(5-(2-methyl-6-(piperazin-1-yl)pyrimidin-4-ylamino)pyrazin-2-yl)vinyl)benzamide
CID 24816492
N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 145985443
N-(2,4-difluorophenyl)-N,2-dimethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide
CID 118249111
Azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyridin-4-yl]pyridin-3-yl]methanone
CID 118249424
(3,3-Difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]pyridin-4-yl]pyridin-3-yl]methanone
CID 118298852
5-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-6-phenyl-N-(pyridin-3-ylmethyl)nicotinamide
CID 118392405
2-fluoro-N-(5-oxo-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118393454
5''-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-N-methyl-6''-phenyl-[2,3''-bipyridine]-5-carboxamide
CID 118411479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate (CID 158520680) is methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate is CCC[C@@H](Cc1ccc(C(=O)NCCC(=O)OC)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CCC[C@H](Cc1ccc(C(=O)NCCC(=O)OC)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate?
The InChIKey is HMEIQVYLKSRCIN-JJMXQKMNSA-N. The full InChI is InChI=1S/2C26H27F3N4O3/c2*1-3-4-18(13-22-10-7-19(14-31-22)25(35)30-12-11-23(34)36-2)20-15-32-24(33-16-20)17-5-8-21(9-6-17)26(27,28)29/h2*5-10,14-16,18H,3-4,11-13H2,1-2H3,(H,30,35)/t2*18-/m10/s1.
What are the key properties of methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate?
methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 1001.04 g/mol, XLogP of 9.95, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentyl]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 158520680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).