7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one

C21H20F3N5OS — CID 86694264

IUPAC7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one
SMILESCC1(C)C(=O)N(C2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c2nccnc21
InChIInChI=1S/C21H20F3N5OS/c1-20(2)16-17(26-8-7-25-16)29(18(20)30)13-5-9-28(10-6-13)19-27-14-4-3-12(21(22,23)24)11-15(14)31-19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
InChIKeyOESRQFTTYCAKNR-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.40
Rot. Bonds2

About 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one

7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one (PubChem CID 86694264) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one
PubChem CID86694264
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one
SMILESCC1(C)C(=O)N(C2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c2nccnc21
InChIInChI=1S/C21H20F3N5OS/c1-20(2)16-17(26-8-7-25-16)29(18(20)30)13-5-9-28(10-6-13)19-27-14-4-3-12(21(22,23)24)11-15(14)31-19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
InChIKeyOESRQFTTYCAKNR-UHFFFAOYSA-N
XLogP4.40
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
The IUPAC name of 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one (CID 86694264) is 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one.
What is the SMILES notation for 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
The canonical SMILES for 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one is CC1(C)C(=O)N(C2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c2nccnc21.
What is the InChIKey of 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
The InChIKey is OESRQFTTYCAKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-20(2)16-17(26-8-7-25-16)29(18(20)30)13-5-9-28(10-6-13)19-27-14-4-3-12(21(22,23)24)11-15(14)31-19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3.
What are the key properties of 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one?
7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one has a molecular weight of 447.49 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-[1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]pyrrolo[2,3-b]pyrazin-6-one is sourced from PubChem (CID 86694264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).