1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

C24H22FN5O3 — CID 56655937

IUPAC1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C24H22FN5O3/c1-14-6-5-7-15(2)21(14)33-20-10-17-19(11-18(20)25)27-24(28-22(17)29-8-3-4-9-29)30-13-16(12-26-30)23(31)32/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,31,32)
InChIKeyQGKVMJJNIIZGCF-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.66
Rot. Bonds5

About 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655937) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655937
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C24H22FN5O3/c1-14-6-5-7-15(2)21(14)33-20-10-17-19(11-18(20)25)27-24(28-22(17)29-8-3-4-9-29)30-13-16(12-26-30)23(31)32/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,31,32)
InChIKeyQGKVMJJNIIZGCF-UHFFFAOYSA-N
XLogP4.66
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655937) is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1Oc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is QGKVMJJNIIZGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-14-6-5-7-15(2)21(14)33-20-10-17-19(11-18(20)25)27-24(28-22(17)29-8-3-4-9-29)30-13-16(12-26-30)23(31)32/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,31,32).
What are the key properties of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).