N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide

C30H25F3N8O3S — CID 73051588

IUPACN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CN3CCS(=O)(=O)CC3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N8O3S/c1-19-24(25-9-10-35-41(25)23-7-5-20(16-34)6-8-23)17-40-28(27(19)21-3-2-4-22(15-21)30(31,32)33)37-29(38-40)36-26(42)18-39-11-13-45(43,44)14-12-39/h2-10,15,17H,11-14,18H2,1H3,(H,36,38,42)
InChIKeyVUCQOXJUYLERBM-UHFFFAOYSA-N
MW634.64 g/mol
LogP4.12
Rot. Bonds6

About N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide

N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide (PubChem CID 73051588) has the molecular formula C30H25F3N8O3S and a molecular weight of 634.64 g/mol. Its IUPAC name is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide.

Molecular Properties

Compound NameN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
PubChem CID73051588
Molecular FormulaC30H25F3N8O3S
Molecular Weight634.64 g/mol
Exact Mass634.17
IUPAC NameN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CN3CCS(=O)(=O)CC3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N8O3S/c1-19-24(25-9-10-35-41(25)23-7-5-20(16-34)6-8-23)17-40-28(27(19)21-3-2-4-22(15-21)30(31,32)33)37-29(38-40)36-26(42)18-39-11-13-45(43,44)14-12-39/h2-10,15,17H,11-14,18H2,1H3,(H,36,38,42)
InChIKeyVUCQOXJUYLERBM-UHFFFAOYSA-N
XLogP4.12
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
The IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide (CID 73051588) is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide.
What is the SMILES notation for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
The canonical SMILES for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CN3CCS(=O)(=O)CC3)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
The InChIKey is VUCQOXJUYLERBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O3S/c1-19-24(25-9-10-35-41(25)23-7-5-20(16-34)6-8-23)17-40-28(27(19)21-3-2-4-22(15-21)30(31,32)33)37-29(38-40)36-26(42)18-39-11-13-45(43,44)14-12-39/h2-10,15,17H,11-14,18H2,1H3,(H,36,38,42).
What are the key properties of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide has a molecular weight of 634.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide is sourced from PubChem (CID 73051588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).