N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

C22H28F3N7O4S — CID 146618555

IUPACN-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1c(C(C)C)nc2c(c1NC(=O)N=S(N)(=O)c1cnn3c1OCC(CNC(=O)C(F)(F)F)C3)CCC2
InChIInChI=1S/C22H28F3N7O4S/c1-11(2)17-12(3)18(14-5-4-6-15(14)29-17)30-21(34)31-37(26,35)16-8-28-32-9-13(10-36-19(16)32)7-27-20(33)22(23,24)25/h8,11,13H,4-7,9-10H2,1-3H3,(H,27,33)(H3,26,29,30,31,34,35)
InChIKeyVQAOGZAGSWOQBR-UHFFFAOYSA-N
MW543.57 g/mol
LogP2.82
Rot. Bonds5

About N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 146618555) has the molecular formula C22H28F3N7O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID146618555
Molecular FormulaC22H28F3N7O4S
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC NameN-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1c(C(C)C)nc2c(c1NC(=O)N=S(N)(=O)c1cnn3c1OCC(CNC(=O)C(F)(F)F)C3)CCC2
InChIInChI=1S/C22H28F3N7O4S/c1-11(2)17-12(3)18(14-5-4-6-15(14)29-17)30-21(34)31-37(26,35)16-8-28-32-9-13(10-36-19(16)32)7-27-20(33)22(23,24)25/h8,11,13H,4-7,9-10H2,1-3H3,(H,27,33)(H3,26,29,30,31,34,35)
InChIKeyVQAOGZAGSWOQBR-UHFFFAOYSA-N
XLogP2.82
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (CID 146618555) is N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is Cc1c(C(C)C)nc2c(c1NC(=O)N=S(N)(=O)c1cnn3c1OCC(CNC(=O)C(F)(F)F)C3)CCC2.
What is the InChIKey of N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is VQAOGZAGSWOQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O4S/c1-11(2)17-12(3)18(14-5-4-6-15(14)29-17)30-21(34)31-37(26,35)16-8-28-32-9-13(10-36-19(16)32)7-27-20(33)22(23,24)25/h8,11,13H,4-7,9-10H2,1-3H3,(H,27,33)(H3,26,29,30,31,34,35).
What are the key properties of N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 543.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[S-amino-N-[(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146618555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).