CID 134798005

C26H22F3N5O4S — CID 134798005

IUPAC—
SMILESO=C(c1nc2cccnc2n(Cc2ccccc2)c1=O)N1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H22F3N5O4S/c27-26(28,29)19-8-4-9-20(16-19)39(37,38)33-14-12-32(13-15-33)24(35)22-25(36)34(17-18-6-2-1-3-7-18)23-21(31-22)10-5-11-30-23/h1-11,16H,12-15,17H2
InChIKeyCQCPXPZPQVEOIS-UHFFFAOYSA-N
MW557.55 g/mol
LogP3.22
Rot. Bonds5

About CID 134798005

CID 134798005 (PubChem CID 134798005) has the molecular formula C26H22F3N5O4S and a molecular weight of 557.55 g/mol.

Molecular Properties

Compound NameCID 134798005
PubChem CID134798005
Molecular FormulaC26H22F3N5O4S
Molecular Weight557.55 g/mol
Exact Mass557.13
IUPAC Name—
SMILESO=C(c1nc2cccnc2n(Cc2ccccc2)c1=O)N1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H22F3N5O4S/c27-26(28,29)19-8-4-9-20(16-19)39(37,38)33-14-12-32(13-15-33)24(35)22-25(36)34(17-18-6-2-1-3-7-18)23-21(31-22)10-5-11-30-23/h1-11,16H,12-15,17H2
InChIKeyCQCPXPZPQVEOIS-UHFFFAOYSA-N
XLogP3.22
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 53.22
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 134796361
CID 134796361
2-(4-benzylpiperazine-1-carbonyl)-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134802710
2-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrido[2,3-b]pyrazin-3-one
CID 134797009
4-(2-methoxyethyl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrido[2,3-b]pyrazin-3-one
CID 134795834
4-benzyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021557
4-[(4-methoxyphenyl)methyl]-2-(morpholine-4-carbonyl)pyrido[2,3-b]pyrazin-3-one
CID 134797092
CID 134795887
CID 134795887
4-benzyl-2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021549
2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134797301
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134797015
2-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134798452
4-benzyl-2-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021518

Frequently Asked Questions

What is the IUPAC name of CID 134798005?
The IUPAC name of CID 134798005 (CID 134798005) is not available.
What is the SMILES notation for CID 134798005?
The canonical SMILES for CID 134798005 is O=C(c1nc2cccnc2n(Cc2ccccc2)c1=O)N1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of CID 134798005?
The InChIKey is CQCPXPZPQVEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O4S/c27-26(28,29)19-8-4-9-20(16-19)39(37,38)33-14-12-32(13-15-33)24(35)22-25(36)34(17-18-6-2-1-3-7-18)23-21(31-22)10-5-11-30-23/h1-11,16H,12-15,17H2.
What are the key properties of CID 134798005?
CID 134798005 has a molecular weight of 557.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798005 is sourced from PubChem (CID 134798005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).