2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile

C29H27F3N6O3S2 — CID 168888549

IUPAC2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
SMILESN#CCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5(=O)=O)n3)c(C3CC3)cc2C1
InChIInChI=1S/C29H27F3N6O3S2/c30-29(31,32)21-14-34-28(35-22-12-17-5-7-37(8-6-33)15-18(17)11-20(22)16-1-2-16)36-25(21)23-13-24-26(42-23)27(39)38(19-3-4-19)9-10-43(24,40)41/h11-14,16,19H,1-5,7-10,15H2,(H,34,35,36)
InChIKeyZMYYJRGXEWBGJH-UHFFFAOYSA-N
MW628.70 g/mol
LogP5.12
Rot. Bonds6

About 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile

2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile (PubChem CID 168888549) has the molecular formula C29H27F3N6O3S2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
PubChem CID168888549
Molecular FormulaC29H27F3N6O3S2
Molecular Weight628.70 g/mol
Exact Mass628.15
IUPAC Name2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
SMILESN#CCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5(=O)=O)n3)c(C3CC3)cc2C1
InChIInChI=1S/C29H27F3N6O3S2/c30-29(31,32)21-14-34-28(35-22-12-17-5-7-37(8-6-33)15-18(17)11-20(22)16-1-2-16)36-25(21)23-13-24-26(42-23)27(39)38(19-3-4-19)9-10-43(24,40)41/h11-14,16,19H,1-5,7-10,15H2,(H,34,35,36)
InChIKeyZMYYJRGXEWBGJH-UHFFFAOYSA-N
XLogP5.12
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile with MolForge

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Related Compounds

US20250144094, Example 241
CID 168888522
US20250144094, Example 204
CID 168888538
US20250144094, Example 208
CID 168888543
US20250144094, Example 368
CID 168888551
US20250144094, Example 202
CID 168888553
US20250144094, Example 275
CID 168888569
US20250144094, Example 301
CID 168888572
US20250144094, Example 352
CID 168888573
US20250144094, Example 314
CID 168888575
US20250144094, Example 280
CID 168888590
US20250144094, Example 192
CID 168888606
US20250144094, Example 323
CID 168888616

Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The IUPAC name of 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile (CID 168888549) is 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile is N#CCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5(=O)=O)n3)c(C3CC3)cc2C1.
What is the InChIKey of 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The InChIKey is ZMYYJRGXEWBGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3S2/c30-29(31,32)21-14-34-28(35-22-12-17-5-7-37(8-6-33)15-18(17)11-20(22)16-1-2-16)36-25(21)23-13-24-26(42-23)27(39)38(19-3-4-19)9-10-43(24,40)41/h11-14,16,19H,1-5,7-10,15H2,(H,34,35,36).
What are the key properties of 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile has a molecular weight of 628.70 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopropyl-6-[[4-(4-cyclopropyl-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 168888549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).