[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate

C21H19F3N6O2 — CID 118126888

IUPAC[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(OC(=O)[C@@H]3CCCN3)nc2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-7-13(9-15(8-12)29-19-26-6-4-17(30-19)21(22,23)24)14-10-27-20(28-11-14)32-18(31)16-3-2-5-25-16/h4,6-11,16,25H,2-3,5H2,1H3,(H,26,29,30)/t16-/m0/s1
InChIKeyPHYUHTDRNMLMFL-INIZCTEOSA-N
MW444.42 g/mol
LogP3.66
Rot. Bonds5

About [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 118126888) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID118126888
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(OC(=O)[C@@H]3CCCN3)nc2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-7-13(9-15(8-12)29-19-26-6-4-17(30-19)21(22,23)24)14-10-27-20(28-11-14)32-18(31)16-3-2-5-25-16/h4,6-11,16,25H,2-3,5H2,1H3,(H,26,29,30)/t16-/m0/s1
InChIKeyPHYUHTDRNMLMFL-INIZCTEOSA-N
XLogP3.66
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
CID 118103404
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 118092890
(5R)-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]piperidin-2-one
CID 118126854
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
CID 131735889
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
(2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 118092681
trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol
CID 118209001
(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
CID 118093062
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 118307649
(2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 118092960
(1S)-1-cyclohexyl-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
CID 130421829

Frequently Asked Questions

What is the IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate (CID 118126888) is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(OC(=O)[C@@H]3CCCN3)nc2)c1.
What is the InChIKey of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is PHYUHTDRNMLMFL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-7-13(9-15(8-12)29-19-26-6-4-17(30-19)21(22,23)24)14-10-27-20(28-11-14)32-18(31)16-3-2-5-25-16/h4,6-11,16,25H,2-3,5H2,1H3,(H,26,29,30)/t16-/m0/s1.
What are the key properties of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate?
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 444.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 118126888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).