CID 134796361

C22H20F3N5O4S — CID 134796361

IUPAC—
SMILESO=C(c1nc2cccnc2n(C2CC2)c1=O)N1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N5O4S/c23-22(24,25)14-3-1-4-16(13-14)35(33,34)29-11-9-28(10-12-29)20(31)18-21(32)30(15-6-7-15)19-17(27-18)5-2-8-26-19/h1-5,8,13,15H,6-7,9-12H2
InChIKeyWRHNZQSIVKQZQE-UHFFFAOYSA-N
MW507.49 g/mol
LogP2.51
Rot. Bonds4

About CID 134796361

CID 134796361 (PubChem CID 134796361) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol.

Molecular Properties

Compound NameCID 134796361
PubChem CID134796361
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC Name—
SMILESO=C(c1nc2cccnc2n(C2CC2)c1=O)N1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N5O4S/c23-22(24,25)14-3-1-4-16(13-14)35(33,34)29-11-9-28(10-12-29)20(31)18-21(32)30(15-6-7-15)19-17(27-18)5-2-8-26-19/h1-5,8,13,15H,6-7,9-12H2
InChIKeyWRHNZQSIVKQZQE-UHFFFAOYSA-N
XLogP2.51
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 134798005
CID 134798005
2-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-cyclopropylpyrido[2,3-b]pyrazin-3-one
CID 134799405
4-cyclopropyl-N,N-dimethyl-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134797668
2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-cyclopentylpyrido[2,3-b]pyrazin-3-one
CID 134799315
4-(2-methoxyethyl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrido[2,3-b]pyrazin-3-one
CID 134795834
CID 134795887
CID 134795887
2-bromo-4-cyclopropylpyrido[2,3-b]pyrazin-3-one
CID 58103199
CID 134787462
CID 134787462
4-cyclopropyl-N-(3-methoxypropyl)-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134797187
N-[2-(4-chlorophenyl)ethyl]-4-cyclopropyl-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134796821
N-phenyl-4-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxamide
CID 46286596
2-(oxolan-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridine
CID 45167058

Frequently Asked Questions

What is the IUPAC name of CID 134796361?
The IUPAC name of CID 134796361 (CID 134796361) is not available.
What is the SMILES notation for CID 134796361?
The canonical SMILES for CID 134796361 is O=C(c1nc2cccnc2n(C2CC2)c1=O)N1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of CID 134796361?
The InChIKey is WRHNZQSIVKQZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c23-22(24,25)14-3-1-4-16(13-14)35(33,34)29-11-9-28(10-12-29)20(31)18-21(32)30(15-6-7-15)19-17(27-18)5-2-8-26-19/h1-5,8,13,15H,6-7,9-12H2.
What are the key properties of CID 134796361?
CID 134796361 has a molecular weight of 507.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796361 is sourced from PubChem (CID 134796361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).