7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C29H21F2N5O2 — CID 25167698

IUPAC7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)cc3ccccc23)n2nnnc2N1C
InChIInChI=1S/C29H21F2N5O2/c1-16-24(28(37)38)27(36-29(35(16)2)32-33-34-36)26-22-6-4-3-5-19(22)15-23(17-7-11-20(30)12-8-17)25(26)18-9-13-21(31)14-10-18/h3-15,27H,1-2H3,(H,37,38)
InChIKeyULCLVXICPIMADB-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.84
Rot. Bonds4

About 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 25167698) has the molecular formula C29H21F2N5O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID25167698
Molecular FormulaC29H21F2N5O2
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)cc3ccccc23)n2nnnc2N1C
InChIInChI=1S/C29H21F2N5O2/c1-16-24(28(37)38)27(36-29(35(16)2)32-33-34-36)26-22-6-4-3-5-19(22)15-23(17-7-11-20(30)12-8-17)25(26)18-9-13-21(31)14-10-18/h3-15,27H,1-2H3,(H,37,38)
InChIKeyULCLVXICPIMADB-UHFFFAOYSA-N
XLogP5.84
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 25167698) is 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=C(C(=O)O)C(c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)cc3ccccc23)n2nnnc2N1C.
What is the InChIKey of 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is ULCLVXICPIMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O2/c1-16-24(28(37)38)27(36-29(35(16)2)32-33-34-36)26-22-6-4-3-5-19(22)15-23(17-7-11-20(30)12-8-17)25(26)18-9-13-21(31)14-10-18/h3-15,27H,1-2H3,(H,37,38).
What are the key properties of 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 25167698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).