4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid

C26H27F3N6O3 — CID 139391599

IUPAC4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3c2CCC(c2c(C(F)(F)F)ccc4c2cnn4C2CCCCO2)=C3)CC1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)19-6-7-21-18(14-32-35(21)22-3-1-2-12-38-22)23(19)16-4-5-17-20(13-16)30-15-31-24(17)33-8-10-34(11-9-33)25(36)37/h6-7,13-15,22H,1-5,8-12H2,(H,36,37)
InChIKeyHRBDNCDKFQAUFK-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.83
Rot. Bonds3

About 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 139391599) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID139391599
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3c2CCC(c2c(C(F)(F)F)ccc4c2cnn4C2CCCCO2)=C3)CC1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)19-6-7-21-18(14-32-35(21)22-3-1-2-12-38-22)23(19)16-4-5-17-20(13-16)30-15-31-24(17)33-8-10-34(11-9-33)25(36)37/h6-7,13-15,22H,1-5,8-12H2,(H,36,37)
InChIKeyHRBDNCDKFQAUFK-UHFFFAOYSA-N
XLogP4.83
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic 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-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid (CID 139391599) is 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncnc3c2CCC(c2c(C(F)(F)F)ccc4c2cnn4C2CCCCO2)=C3)CC1.
What is the InChIKey of 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is HRBDNCDKFQAUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)19-6-7-21-18(14-32-35(21)22-3-1-2-12-38-22)23(19)16-4-5-17-20(13-16)30-15-31-24(17)33-8-10-34(11-9-33)25(36)37/h6-7,13-15,22H,1-5,8-12H2,(H,36,37).
What are the key properties of 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 528.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139391599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).