CID 134794690

C23H19F3N4O3S — CID 134794690

IUPAC—
SMILESCn1ncc2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C23H19F3N4O3S/c1-30-21-19(13-28-30)18(11-20(29-21)15-6-8-17(9-7-15)34(2,32)33)22(31)27-12-14-4-3-5-16(10-14)23(24,25)26/h3-11,13H,12H2,1-2H3,(H-,27,31,32,33)
InChIKeyQGDUWPDYGRQKRN-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.20
Rot. Bonds5

About CID 134794690

CID 134794690 (PubChem CID 134794690) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol.

Molecular Properties

Compound NameCID 134794690
PubChem CID134794690
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name—
SMILESCn1ncc2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C23H19F3N4O3S/c1-30-21-19(13-28-30)18(11-20(29-21)15-6-8-17(9-7-15)34(2,32)33)22(31)27-12-14-4-3-5-16(10-14)23(24,25)26/h3-11,13H,12H2,1-2H3,(H-,27,31,32,33)
InChIKeyQGDUWPDYGRQKRN-UHFFFAOYSA-N
XLogP4.20
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134796049
6-(3-fluorophenyl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803326
N-[(3-chlorophenyl)methyl]-1-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134794202
6-(3-methoxyphenyl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802083
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
6-(4-methoxyphenyl)-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801357
6-(4-fluorophenyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134787979
N-(2-fluorophenyl)-1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134800727
N-[(3,4-difluorophenyl)methyl]-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803310
1-methyl-N-(2-pyridin-2-ylethyl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802627
N-cyclopropyl-1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134788054
N-(2-fluorophenyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801712

Frequently Asked Questions

What is the IUPAC name of CID 134794690?
The IUPAC name of CID 134794690 (CID 134794690) is not available.
What is the SMILES notation for CID 134794690?
The canonical SMILES for CID 134794690 is Cn1ncc2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21.
What is the InChIKey of CID 134794690?
The InChIKey is QGDUWPDYGRQKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-30-21-19(13-28-30)18(11-20(29-21)15-6-8-17(9-7-15)34(2,32)33)22(31)27-12-14-4-3-5-16(10-14)23(24,25)26/h3-11,13H,12H2,1-2H3,(H-,27,31,32,33).
What are the key properties of CID 134794690?
CID 134794690 has a molecular weight of 488.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794690 is sourced from PubChem (CID 134794690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).