(4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

C15H21F2N5O2S — CID 70769119

IUPAC(4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCC(F)(F)CC4)n3)[C@@H]2C1
InChIInChI=1S/C15H21F2N5O2S/c16-15(17)2-6-21(7-3-15)14-19-4-1-13(20-14)22-8-5-18-11-9-25(23,24)10-12(11)22/h1,4,11-12,18H,2-3,5-10H2/t11-,12+/m0/s1
InChIKeyLZMKUKVIBXDFNL-NWDGAFQWSA-N
MW373.43 g/mol
LogP0.29
Rot. Bonds2

About (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70769119) has the molecular formula C15H21F2N5O2S and a molecular weight of 373.43 g/mol. Its IUPAC name is (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70769119
Molecular FormulaC15H21F2N5O2S
Molecular Weight373.43 g/mol
Exact Mass373.14
IUPAC Name(4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCC(F)(F)CC4)n3)[C@@H]2C1
InChIInChI=1S/C15H21F2N5O2S/c16-15(17)2-6-21(7-3-15)14-19-4-1-13(20-14)22-8-5-18-11-9-25(23,24)10-12(11)22/h1,4,11-12,18H,2-3,5-10H2/t11-,12+/m0/s1
InChIKeyLZMKUKVIBXDFNL-NWDGAFQWSA-N
XLogP0.29
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 70769119) is (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4CCC(F)(F)CC4)n3)[C@@H]2C1.
What is the InChIKey of (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is LZMKUKVIBXDFNL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21F2N5O2S/c16-15(17)2-6-21(7-3-15)14-19-4-1-13(20-14)22-8-5-18-11-9-25(23,24)10-12(11)22/h1,4,11-12,18H,2-3,5-10H2/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 373.43 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70769119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).