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SSZAEMASOREQHF-UHFFFAOYSA-N

C25H20ClF4N5O4S — CID 152818126

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

IUPAC3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cnc2ccc(-c3cnc(C(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIInChI=1S/C25H20ClF4N5O4S/c1-13(23(36)31-2)11-35-12-33-19-5-3-14(7-17(19)24(35)37)15-8-20(22(32-10-15)25(28,29)30)34-40(38,39)21-6-4-16(27)9-18(21)26/h3-10,12-13,34H,11H2,1-2H3,(H,31,36)
InChIKeySSZAEMASOREQHF-UHFFFAOYSA-N
MW597.98 g/mol
LogP4.45
Rot. Bonds7

About SSZAEMASOREQHF-UHFFFAOYSA-N

SSZAEMASOREQHF-UHFFFAOYSA-N (PubChem CID 152818126) has the molecular formula C25H20ClF4N5O4S and a molecular weight of 597.98 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameSSZAEMASOREQHF-UHFFFAOYSA-N
PubChem CID152818126
Molecular FormulaC25H20ClF4N5O4S
Molecular Weight597.98 g/mol
Exact Mass597.09
IUPAC Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cnc2ccc(-c3cnc(C(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIInChI=1S/C25H20ClF4N5O4S/c1-13(23(36)31-2)11-35-12-33-19-5-3-14(7-17(19)24(35)37)15-8-20(22(32-10-15)25(28,29)30)34-40(38,39)21-6-4-16(27)9-18(21)26/h3-10,12-13,34H,11H2,1-2H3,(H,31,36)
InChIKeySSZAEMASOREQHF-UHFFFAOYSA-N
XLogP4.45
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.98
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of SSZAEMASOREQHF-UHFFFAOYSA-N?
The IUPAC name of SSZAEMASOREQHF-UHFFFAOYSA-N (CID 152818126) is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(trifluoromethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for SSZAEMASOREQHF-UHFFFAOYSA-N?
The canonical SMILES for SSZAEMASOREQHF-UHFFFAOYSA-N is CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(C(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.
What is the InChIKey of SSZAEMASOREQHF-UHFFFAOYSA-N?
The InChIKey is SSZAEMASOREQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O4S/c1-13(23(36)31-2)11-35-12-33-19-5-3-14(7-17(19)24(35)37)15-8-20(22(32-10-15)25(28,29)30)34-40(38,39)21-6-4-16(27)9-18(21)26/h3-10,12-13,34H,11H2,1-2H3,(H,31,36).
What are the key properties of SSZAEMASOREQHF-UHFFFAOYSA-N?
SSZAEMASOREQHF-UHFFFAOYSA-N has a molecular weight of 597.98 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for SSZAEMASOREQHF-UHFFFAOYSA-N is sourced from PubChem (CID 152818126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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