2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C28H30F3N5O4S2 — CID 170317570

IUPAC2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESO=S1(=O)CCCOc2sc(-c3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CN6CCO)cc4C4CC4)ncc3C(F)(F)F)cc21
InChIInChI=1S/C28H30F3N5O4S2/c29-28(30,31)21-13-32-27(34-25(21)23-12-24-26(41-23)40-8-1-9-42(24,38)39)33-22-5-4-17(11-20(22)16-2-3-16)36-15-18-10-19(36)14-35(18)6-7-37/h4-5,11-13,16,18-19,37H,1-3,6-10,14-15H2,(H,32,33,34)/t18-,19-/m1/s1
InChIKeyFKFPISYEXZVCAI-RTBURBONSA-N
MW621.71 g/mol
LogP4.66
Rot. Bonds7

About 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 170317570) has the molecular formula C28H30F3N5O4S2 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID170317570
Molecular FormulaC28H30F3N5O4S2
Molecular Weight621.71 g/mol
Exact Mass621.17
IUPAC Name2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESO=S1(=O)CCCOc2sc(-c3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CN6CCO)cc4C4CC4)ncc3C(F)(F)F)cc21
InChIInChI=1S/C28H30F3N5O4S2/c29-28(30,31)21-13-32-27(34-25(21)23-12-24-26(41-23)40-8-1-9-42(24,38)39)33-22-5-4-17(11-20(22)16-2-3-16)36-15-18-10-19(36)14-35(18)6-7-37/h4-5,11-13,16,18-19,37H,1-3,6-10,14-15H2,(H,32,33,34)/t18-,19-/m1/s1
InChIKeyFKFPISYEXZVCAI-RTBURBONSA-N
XLogP4.66
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 170317570) is 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is O=S1(=O)CCCOc2sc(-c3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CN6CCO)cc4C4CC4)ncc3C(F)(F)F)cc21.
What is the InChIKey of 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is FKFPISYEXZVCAI-RTBURBONSA-N. The full InChI is InChI=1S/C28H30F3N5O4S2/c29-28(30,31)21-13-32-27(34-25(21)23-12-24-26(41-23)40-8-1-9-42(24,38)39)33-22-5-4-17(11-20(22)16-2-3-16)36-15-18-10-19(36)14-35(18)6-7-37/h4-5,11-13,16,18-19,37H,1-3,6-10,14-15H2,(H,32,33,34)/t18-,19-/m1/s1.
What are the key properties of 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 621.71 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-5-[3-cyclopropyl-4-[[4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 170317570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).