Skip to content

XVIBUEOFTNQUTB-UHFFFAOYSA-N

C28H31F2N7O3S — CID 139558321

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCN(S(C)(=O)=O)CC3)n21
InChIInChI=1S/C28H31F2N7O3S/c1-16-28(38)34(2)15-23-25(33-27(37(16)23)17-8-10-36(11-9-17)41(4,39)40)19-6-5-7-22-20(19)12-21(26(29)30)24(32-22)18-13-31-35(3)14-18/h5-7,12-14,16-17,26H,8-11,15H2,1-4H3
InChIKeyXVIBUEOFTNQUTB-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.11
Rot. Bonds5

About XVIBUEOFTNQUTB-UHFFFAOYSA-N

XVIBUEOFTNQUTB-UHFFFAOYSA-N (PubChem CID 139558321) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound NameXVIBUEOFTNQUTB-UHFFFAOYSA-N
PubChem CID139558321
Molecular FormulaC28H31F2N7O3S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCN(S(C)(=O)=O)CC3)n21
InChIInChI=1S/C28H31F2N7O3S/c1-16-28(38)34(2)15-23-25(33-27(37(16)23)17-8-10-36(11-9-17)41(4,39)40)19-6-5-7-22-20(19)12-21(26(29)30)24(32-22)18-13-31-35(3)14-18/h5-7,12-14,16-17,26H,8-11,15H2,1-4H3
InChIKeyXVIBUEOFTNQUTB-UHFFFAOYSA-N
XLogP4.11
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze XVIBUEOFTNQUTB-UHFFFAOYSA-N 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 XVIBUEOFTNQUTB-UHFFFAOYSA-N?
The IUPAC name of XVIBUEOFTNQUTB-UHFFFAOYSA-N (CID 139558321) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylpiperidin-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.
What is the SMILES notation for XVIBUEOFTNQUTB-UHFFFAOYSA-N?
The canonical SMILES for XVIBUEOFTNQUTB-UHFFFAOYSA-N is CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCN(S(C)(=O)=O)CC3)n21.
What is the InChIKey of XVIBUEOFTNQUTB-UHFFFAOYSA-N?
The InChIKey is XVIBUEOFTNQUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c1-16-28(38)34(2)15-23-25(33-27(37(16)23)17-8-10-36(11-9-17)41(4,39)40)19-6-5-7-22-20(19)12-21(26(29)30)24(32-22)18-13-31-35(3)14-18/h5-7,12-14,16-17,26H,8-11,15H2,1-4H3.
What are the key properties of XVIBUEOFTNQUTB-UHFFFAOYSA-N?
XVIBUEOFTNQUTB-UHFFFAOYSA-N has a molecular weight of 583.67 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for XVIBUEOFTNQUTB-UHFFFAOYSA-N is sourced from PubChem (CID 139558321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.