3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid

C28H26F6N4O3 — CID 87933098

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(C=CC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(OC)ccc2N1
InChIInChI=1S/C28H26F6N4O3/c1-3-19-12-24(21-13-20(41-2)5-6-22(21)36-19)38-26-35-14-16(4-7-25(39)40)23(37-26)10-15-8-17(27(29,30)31)11-18(9-15)28(32,33)34/h4-9,11,13-14,19,24,36H,3,10,12H2,1-2H3,(H,39,40)(H,35,37,38)/t19-,24+/m1/s1
InChIKeyMOLGQMUEMDZGHL-DVECYGJZSA-N
MW580.53 g/mol
LogP6.96
Rot. Bonds8

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 87933098) has the molecular formula C28H26F6N4O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID87933098
Molecular FormulaC28H26F6N4O3
Molecular Weight580.53 g/mol
Exact Mass580.19
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(C=CC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(OC)ccc2N1
InChIInChI=1S/C28H26F6N4O3/c1-3-19-12-24(21-13-20(41-2)5-6-22(21)36-19)38-26-35-14-16(4-7-25(39)40)23(37-26)10-15-8-17(27(29,30)31)11-18(9-15)28(32,33)34/h4-9,11,13-14,19,24,36H,3,10,12H2,1-2H3,(H,39,40)(H,35,37,38)/t19-,24+/m1/s1
InChIKeyMOLGQMUEMDZGHL-DVECYGJZSA-N
XLogP6.96
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid (CID 87933098) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid is CC[C@@H]1C[C@H](Nc2ncc(C=CC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(OC)ccc2N1.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is MOLGQMUEMDZGHL-DVECYGJZSA-N. The full InChI is InChI=1S/C28H26F6N4O3/c1-3-19-12-24(21-13-20(41-2)5-6-22(21)36-19)38-26-35-14-16(4-7-25(39)40)23(37-26)10-15-8-17(27(29,30)31)11-18(9-15)28(32,33)34/h4-9,11,13-14,19,24,36H,3,10,12H2,1-2H3,(H,39,40)(H,35,37,38)/t19-,24+/m1/s1.
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 580.53 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 87933098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).