4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C30H18F3N3O2 — CID 42630567

IUPAC4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3cn4cccnc4n3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H18F3N3O2/c31-30(32,33)24-9-6-18(7-10-24)21-8-11-25-22(14-21)15-23(28(37)38)16-26(25)19-2-4-20(5-3-19)27-17-36-13-1-12-34-29(36)35-27/h1-17H,(H,37,38)
InChIKeyPHAWBNHWBDXQEM-UHFFFAOYSA-N
MW509.49 g/mol
LogP7.60
Rot. Bonds4

About 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42630567) has the molecular formula C30H18F3N3O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID42630567
Molecular FormulaC30H18F3N3O2
Molecular Weight509.49 g/mol
Exact Mass509.14
IUPAC Name4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3cn4cccnc4n3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C30H18F3N3O2/c31-30(32,33)24-9-6-18(7-10-24)21-8-11-25-22(14-21)15-23(28(37)38)16-26(25)19-2-4-20(5-3-19)27-17-36-13-1-12-34-29(36)35-27/h1-17H,(H,37,38)
InChIKeyPHAWBNHWBDXQEM-UHFFFAOYSA-N
XLogP7.60
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 42630567) is 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(-c3cn4cccnc4n3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is PHAWBNHWBDXQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F3N3O2/c31-30(32,33)24-9-6-18(7-10-24)21-8-11-25-22(14-21)15-23(28(37)38)16-26(25)19-2-4-20(5-3-19)27-17-36-13-1-12-34-29(36)35-27/h1-17H,(H,37,38).
What are the key properties of 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 509.49 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).