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PSIOTIHROIOLGQ-UHFFFAOYSA-N

C29H21F3N8O — CID 10007838

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

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4ccnc4-c4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H21F3N8O/c1-18-5-6-22(16-23(18)29(30,31)32)37-28(41)36-21-4-2-3-20(15-21)24-17-39-13-11-35-26(39)27(38-24)40-14-12-34-25(40)19-7-9-33-10-8-19/h2-17H,1H3,(H2,36,37,41)
InChIKeyPSIOTIHROIOLGQ-UHFFFAOYSA-N
MW554.54 g/mol
LogP6.62
Rot. Bonds5

About PSIOTIHROIOLGQ-UHFFFAOYSA-N

PSIOTIHROIOLGQ-UHFFFAOYSA-N (PubChem CID 10007838) has the molecular formula C29H21F3N8O and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound NamePSIOTIHROIOLGQ-UHFFFAOYSA-N
PubChem CID10007838
Molecular FormulaC29H21F3N8O
Molecular Weight554.54 g/mol
Exact Mass554.18
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4ccnc4-c4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H21F3N8O/c1-18-5-6-22(16-23(18)29(30,31)32)37-28(41)36-21-4-2-3-20(15-21)24-17-39-13-11-35-26(39)27(38-24)40-14-12-34-25(40)19-7-9-33-10-8-19/h2-17H,1H3,(H2,36,37,41)
InChIKeyPSIOTIHROIOLGQ-UHFFFAOYSA-N
XLogP6.62
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of PSIOTIHROIOLGQ-UHFFFAOYSA-N?
The IUPAC name of PSIOTIHROIOLGQ-UHFFFAOYSA-N (CID 10007838) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for PSIOTIHROIOLGQ-UHFFFAOYSA-N?
The canonical SMILES for PSIOTIHROIOLGQ-UHFFFAOYSA-N is Cc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4ccnc4-c4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of PSIOTIHROIOLGQ-UHFFFAOYSA-N?
The InChIKey is PSIOTIHROIOLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N8O/c1-18-5-6-22(16-23(18)29(30,31)32)37-28(41)36-21-4-2-3-20(15-21)24-17-39-13-11-35-26(39)27(38-24)40-14-12-34-25(40)19-7-9-33-10-8-19/h2-17H,1H3,(H2,36,37,41).
What are the key properties of PSIOTIHROIOLGQ-UHFFFAOYSA-N?
PSIOTIHROIOLGQ-UHFFFAOYSA-N has a molecular weight of 554.54 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for PSIOTIHROIOLGQ-UHFFFAOYSA-N is sourced from PubChem (CID 10007838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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