2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

C22H21Cl2F2N5O4S — CID 163562607

IUPAC2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESC/C=S(/NC1CCC1)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cnc1OC
InChIInChI=1S/C22H21Cl2F2N5O4S/c1-3-36(30-11-5-4-6-11)16-9-13(10-27-21(16)34-2)35-18-14(23)7-12(8-15(18)24)31-22(33)28-20(32)17(29-31)19(25)26/h3,7-11,19,30H,4-6H2,1-2H3,(H,28,32,33)
InChIKeyFSNGQLMNLPEQTE-UHFFFAOYSA-N
MW560.41 g/mol
LogP4.87
Rot. Bonds8

About 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 163562607) has the molecular formula C22H21Cl2F2N5O4S and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID163562607
Molecular FormulaC22H21Cl2F2N5O4S
Molecular Weight560.41 g/mol
Exact Mass559.07
IUPAC Name2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESC/C=S(/NC1CCC1)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cnc1OC
InChIInChI=1S/C22H21Cl2F2N5O4S/c1-3-36(30-11-5-4-6-11)16-9-13(10-27-21(16)34-2)35-18-14(23)7-12(8-15(18)24)31-22(33)28-20(32)17(29-31)19(25)26/h3,7-11,19,30H,4-6H2,1-2H3,(H,28,32,33)
InChIKeyFSNGQLMNLPEQTE-UHFFFAOYSA-N
XLogP4.87
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (CID 163562607) is 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is C/C=S(/NC1CCC1)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cnc1OC.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is FSNGQLMNLPEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5O4S/c1-3-36(30-11-5-4-6-11)16-9-13(10-27-21(16)34-2)35-18-14(23)7-12(8-15(18)24)31-22(33)28-20(32)17(29-31)19(25)26/h3,7-11,19,30H,4-6H2,1-2H3,(H,28,32,33).
What are the key properties of 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 560.41 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-[(E)-(cyclobutylamino)-ethylidene-λ4-sulfanyl]-6-methoxy-3-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 163562607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).