N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide

C28H28F3N5O4S — CID 135205596

IUPACN-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(Cn2nc(N3CCS(=O)(=O)CC3)c3c(-c4ccc(C(C)NC(=O)C(F)(F)F)cc4)ccnc32)cc1
InChIInChI=1S/C28H28F3N5O4S/c1-18(33-27(37)28(29,30)31)20-5-7-21(8-6-20)23-11-12-32-25-24(23)26(35-13-15-41(38,39)16-14-35)34-36(25)17-19-3-9-22(40-2)10-4-19/h3-12,18H,13-17H2,1-2H3,(H,33,37)
InChIKeyWZUMGVBURZLJBR-UHFFFAOYSA-N
MW587.62 g/mol
LogP4.13
Rot. Bonds7

About N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide

N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 135205596) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID135205596
Molecular FormulaC28H28F3N5O4S
Molecular Weight587.62 g/mol
Exact Mass587.18
IUPAC NameN-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(Cn2nc(N3CCS(=O)(=O)CC3)c3c(-c4ccc(C(C)NC(=O)C(F)(F)F)cc4)ccnc32)cc1
InChIInChI=1S/C28H28F3N5O4S/c1-18(33-27(37)28(29,30)31)20-5-7-21(8-6-20)23-11-12-32-25-24(23)26(35-13-15-41(38,39)16-14-35)34-36(25)17-19-3-9-22(40-2)10-4-19/h3-12,18H,13-17H2,1-2H3,(H,33,37)
InChIKeyWZUMGVBURZLJBR-UHFFFAOYSA-N
XLogP4.13
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide (CID 135205596) is N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide is COc1ccc(Cn2nc(N3CCS(=O)(=O)CC3)c3c(-c4ccc(C(C)NC(=O)C(F)(F)F)cc4)ccnc32)cc1.
What is the InChIKey of N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is WZUMGVBURZLJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-18(33-27(37)28(29,30)31)20-5-7-21(8-6-20)23-11-12-32-25-24(23)26(35-13-15-41(38,39)16-14-35)34-36(25)17-19-3-9-22(40-2)10-4-19/h3-12,18H,13-17H2,1-2H3,(H,33,37).
What are the key properties of N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 587.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135205596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).