7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

C23H24F3N7O3S2 — CID 168888743

IUPAC7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCS(=O)(=O)c2cc(-c3nc(Nc4cn(C5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)sc21
InChIInChI=1S/C23H24F3N7O3S2/c24-23(25,26)14-10-29-22(30-15-11-33(13-3-5-27-6-4-13)32-18(15)12-1-2-12)31-19(14)16-9-17-20(37-16)21(34)28-7-8-38(17,35)36/h9-13,27H,1-8H2,(H,28,34)(H,29,30,31)
InChIKeyGOKGJSYGOKYWLH-UHFFFAOYSA-N
MW567.62 g/mol
LogP3.48
Rot. Bonds5

About 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888743) has the molecular formula C23H24F3N7O3S2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888743
Molecular FormulaC23H24F3N7O3S2
Molecular Weight567.62 g/mol
Exact Mass567.13
IUPAC Name7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCS(=O)(=O)c2cc(-c3nc(Nc4cn(C5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)sc21
InChIInChI=1S/C23H24F3N7O3S2/c24-23(25,26)14-10-29-22(30-15-11-33(13-3-5-27-6-4-13)32-18(15)12-1-2-12)31-19(14)16-9-17-20(37-16)21(34)28-7-8-38(17,35)36/h9-13,27H,1-8H2,(H,28,34)(H,29,30,31)
InChIKeyGOKGJSYGOKYWLH-UHFFFAOYSA-N
XLogP3.48
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one 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 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (CID 168888743) is 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is O=C1NCCS(=O)(=O)c2cc(-c3nc(Nc4cn(C5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)sc21.
What is the InChIKey of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is GOKGJSYGOKYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O3S2/c24-23(25,26)14-10-29-22(30-15-11-33(13-3-5-27-6-4-13)32-18(15)12-1-2-12)31-19(14)16-9-17-20(37-16)21(34)28-7-8-38(17,35)36/h9-13,27H,1-8H2,(H,28,34)(H,29,30,31).
What are the key properties of 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 567.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).