1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide

C21H16Cl2F4N6O7S — CID 166661761

IUPAC1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide
SMILESO=C(NC(F)CF)C1(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ncc2O)CC1
InChIInChI=1S/C21H16Cl2F4N6O7S/c22-9-3-8(33-20(37)30-18(35)15(31-33)17(26)27)4-10(23)16(9)40-14-5-12(11(34)7-28-14)41(38,39)32-21(1-2-21)19(36)29-13(25)6-24/h3-5,7,13,17,32,34H,1-2,6H2,(H,29,36)(H,30,35,37)
InChIKeyPOTGCOIWFSJVIT-UHFFFAOYSA-N
MW643.36 g/mol
LogP2.25
Rot. Bonds10

About 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide

1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide (PubChem CID 166661761) has the molecular formula C21H16Cl2F4N6O7S and a molecular weight of 643.36 g/mol. Its IUPAC name is 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide
PubChem CID166661761
Molecular FormulaC21H16Cl2F4N6O7S
Molecular Weight643.36 g/mol
Exact Mass642.01
IUPAC Name1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide
SMILESO=C(NC(F)CF)C1(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ncc2O)CC1
InChIInChI=1S/C21H16Cl2F4N6O7S/c22-9-3-8(33-20(37)30-18(35)15(31-33)17(26)27)4-10(23)16(9)40-14-5-12(11(34)7-28-14)41(38,39)32-21(1-2-21)19(36)29-13(25)6-24/h3-5,7,13,17,32,34H,1-2,6H2,(H,29,36)(H,30,35,37)
InChIKeyPOTGCOIWFSJVIT-UHFFFAOYSA-N
XLogP2.25
TPSA185.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.36
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide (CID 166661761) is 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide is O=C(NC(F)CF)C1(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ncc2O)CC1.
What is the InChIKey of 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is POTGCOIWFSJVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N6O7S/c22-9-3-8(33-20(37)30-18(35)15(31-33)17(26)27)4-10(23)16(9)40-14-5-12(11(34)7-28-14)41(38,39)32-21(1-2-21)19(36)29-13(25)6-24/h3-5,7,13,17,32,34H,1-2,6H2,(H,29,36)(H,30,35,37).
What are the key properties of 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide?
1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 643.36 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-4-pyridinyl]sulfonylamino]-N-(1,2-difluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166661761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).