methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate

C30H26F3N5O3 — CID 150871800

IUPACmethyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(N3CCC(c4ncccn4)C3N)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N5O3/c1-41-29(40)23-5-2-4-22(25(23)18-6-8-19(9-7-18)30(31,32)33)28(39)37-20-10-12-21(13-11-20)38-17-14-24(26(38)34)27-35-15-3-16-36-27/h2-13,15-16,24,26H,14,17,34H2,1H3,(H,37,39)
InChIKeyKUEOYMGYXOQHSZ-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.48
Rot. Bonds6

About methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate

methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 150871800) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID150871800
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Namemethyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(N3CCC(c4ncccn4)C3N)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N5O3/c1-41-29(40)23-5-2-4-22(25(23)18-6-8-19(9-7-18)30(31,32)33)28(39)37-20-10-12-21(13-11-20)38-17-14-24(26(38)34)27-35-15-3-16-36-27/h2-13,15-16,24,26H,14,17,34H2,1H3,(H,37,39)
InChIKeyKUEOYMGYXOQHSZ-UHFFFAOYSA-N
XLogP5.48
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

methyl 3-(pyridine-2-carbonylamino)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 139944293
(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 58869882
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate
CID 20772357
N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139942877
3-methyl-N-[6-(2-pyridin-2-ylethylamino)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090076
tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate
CID 142090064
[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002850
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002817
2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate (CID 150871800) is methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(N3CCC(c4ncccn4)C3N)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is KUEOYMGYXOQHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-41-29(40)23-5-2-4-22(25(23)18-6-8-19(9-7-18)30(31,32)33)28(39)37-20-10-12-21(13-11-20)38-17-14-24(26(38)34)27-35-15-3-16-36-27/h2-13,15-16,24,26H,14,17,34H2,1H3,(H,37,39).
What are the key properties of methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 561.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-amino-3-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 150871800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).