ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate

C27H29F3N6O3 — CID 131731954

IUPACethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate
SMILESCCOC(=O)C=CNC(=O)c1ccc(C(Nc2cnc(-n3cc(C(F)(F)F)cn3)nc2)C2CC(C)(C)C2)cc1
InChIInChI=1S/C27H29F3N6O3/c1-4-39-22(37)9-10-31-24(38)18-7-5-17(6-8-18)23(19-11-26(2,3)12-19)35-21-14-32-25(33-15-21)36-16-20(13-34-36)27(28,29)30/h5-10,13-16,19,23,35H,4,11-12H2,1-3H3,(H,31,38)
InChIKeyRPVLNZQJAWWKAN-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.08
Rot. Bonds9

About ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate

ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate (PubChem CID 131731954) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate
PubChem CID131731954
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Nameethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate
SMILESCCOC(=O)C=CNC(=O)c1ccc(C(Nc2cnc(-n3cc(C(F)(F)F)cn3)nc2)C2CC(C)(C)C2)cc1
InChIInChI=1S/C27H29F3N6O3/c1-4-39-22(37)9-10-31-24(38)18-7-5-17(6-8-18)23(19-11-26(2,3)12-19)35-21-14-32-25(33-15-21)36-16-20(13-34-36)27(28,29)30/h5-10,13-16,19,23,35H,4,11-12H2,1-3H3,(H,31,38)
InChIKeyRPVLNZQJAWWKAN-UHFFFAOYSA-N
XLogP5.08
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[[4-[(1R)-1-hydroxybutyl]benzoyl]amino]prop-2-enoate
CID 86701431
N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine
CID 141400714
ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate
CID 71243734
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 91481403
ethyl 2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
CID 115593424
N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 53168039
3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 157229017
ethyl 5-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556586
[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate
CID 154036284
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate?
The IUPAC name of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate (CID 131731954) is ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate?
The canonical SMILES for ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate is CCOC(=O)C=CNC(=O)c1ccc(C(Nc2cnc(-n3cc(C(F)(F)F)cn3)nc2)C2CC(C)(C)C2)cc1.
What is the InChIKey of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate?
The InChIKey is RPVLNZQJAWWKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-4-39-22(37)9-10-31-24(38)18-7-5-17(6-8-18)23(19-11-26(2,3)12-19)35-21-14-32-25(33-15-21)36-16-20(13-34-36)27(28,29)30/h5-10,13-16,19,23,35H,4,11-12H2,1-3H3,(H,31,38).
What are the key properties of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate?
ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate has a molecular weight of 542.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 131731954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).