N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide

C23H17F4N7OS — CID 139222194

IUPACN-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide
SMILESCn1nc(-c2nnc3n2N=C(C(=O)NCc2ccc(F)cc2)CS3)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F4N7OS/c1-33-19(14-4-6-15(7-5-14)23(25,26)27)10-17(31-33)20-29-30-22-34(20)32-18(12-36-22)21(35)28-11-13-2-8-16(24)9-3-13/h2-10H,11-12H2,1H3,(H,28,35)
InChIKeyNSSPIUIHCWMRGR-UHFFFAOYSA-N
MW515.50 g/mol
LogP4.13
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide

N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide (PubChem CID 139222194) has the molecular formula C23H17F4N7OS and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide
PubChem CID139222194
Molecular FormulaC23H17F4N7OS
Molecular Weight515.50 g/mol
Exact Mass515.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide
SMILESCn1nc(-c2nnc3n2N=C(C(=O)NCc2ccc(F)cc2)CS3)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F4N7OS/c1-33-19(14-4-6-15(7-5-14)23(25,26)27)10-17(31-33)20-29-30-22-34(20)32-18(12-36-22)21(35)28-11-13-2-8-16(24)9-3-13/h2-10H,11-12H2,1H3,(H,28,35)
InChIKeyNSSPIUIHCWMRGR-UHFFFAOYSA-N
XLogP4.13
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide (CID 139222194) is N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide is Cn1nc(-c2nnc3n2N=C(C(=O)NCc2ccc(F)cc2)CS3)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide?
The InChIKey is NSSPIUIHCWMRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N7OS/c1-33-19(14-4-6-15(7-5-14)23(25,26)27)10-17(31-33)20-29-30-22-34(20)32-18(12-36-22)21(35)28-11-13-2-8-16(24)9-3-13/h2-10H,11-12H2,1H3,(H,28,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide?
N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxamide is sourced from PubChem (CID 139222194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).