4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid

C27H30F3N3O3 — CID 67434962

IUPAC4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid
SMILESCCc1c(-c2cnc(-c3cnc(OC(C)C)c(C(F)(F)F)c3)nc2)cccc1C(CC)CCC(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-5-17(10-11-24(34)35)21-8-7-9-22(20(21)6-2)19-14-31-25(32-15-19)18-12-23(27(28,29)30)26(33-13-18)36-16(3)4/h7-9,12-17H,5-6,10-11H2,1-4H3,(H,34,35)
InChIKeySGDZLUJRCGMQBE-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.93
Rot. Bonds10

About 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid

4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid (PubChem CID 67434962) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid
PubChem CID67434962
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid
SMILESCCc1c(-c2cnc(-c3cnc(OC(C)C)c(C(F)(F)F)c3)nc2)cccc1C(CC)CCC(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-5-17(10-11-24(34)35)21-8-7-9-22(20(21)6-2)19-14-31-25(32-15-19)18-12-23(27(28,29)30)26(33-13-18)36-16(3)4/h7-9,12-17H,5-6,10-11H2,1-4H3,(H,34,35)
InChIKeySGDZLUJRCGMQBE-UHFFFAOYSA-N
XLogP6.93
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic 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 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid?
The IUPAC name of 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid (CID 67434962) is 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid.
What is the SMILES notation for 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid?
The canonical SMILES for 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid is CCc1c(-c2cnc(-c3cnc(OC(C)C)c(C(F)(F)F)c3)nc2)cccc1C(CC)CCC(=O)O.
What is the InChIKey of 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid?
The InChIKey is SGDZLUJRCGMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-5-17(10-11-24(34)35)21-8-7-9-22(20(21)6-2)19-14-31-25(32-15-19)18-12-23(27(28,29)30)26(33-13-18)36-16(3)4/h7-9,12-17H,5-6,10-11H2,1-4H3,(H,34,35).
What are the key properties of 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid?
4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid has a molecular weight of 501.55 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]phenyl]hexanoic acid is sourced from PubChem (CID 67434962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).