2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol

C21H25F3N6OS — CID 146646060

IUPAC2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol
SMILESOCCn1ccnc1CN1CCC2CN(c3ncnc4sc(CC(F)(F)F)cc34)CCC21
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)10-15-9-16-19(26-13-27-20(16)32-15)30-5-2-17-14(11-30)1-4-29(17)12-18-25-3-6-28(18)7-8-31/h3,6,9,13-14,17,31H,1-2,4-5,7-8,10-12H2
InChIKeyBEMLLXWAKRKBRF-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.09
Rot. Bonds6

About 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol

2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol (PubChem CID 146646060) has the molecular formula C21H25F3N6OS and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol
PubChem CID146646060
Molecular FormulaC21H25F3N6OS
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol
SMILESOCCn1ccnc1CN1CCC2CN(c3ncnc4sc(CC(F)(F)F)cc34)CCC21
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)10-15-9-16-19(26-13-27-20(16)32-15)30-5-2-17-14(11-30)1-4-29(17)12-18-25-3-6-28(18)7-8-31/h3,6,9,13-14,17,31H,1-2,4-5,7-8,10-12H2
InChIKeyBEMLLXWAKRKBRF-UHFFFAOYSA-N
XLogP3.09
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol (CID 146646060) is 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol is OCCn1ccnc1CN1CCC2CN(c3ncnc4sc(CC(F)(F)F)cc34)CCC21.
What is the InChIKey of 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol?
The InChIKey is BEMLLXWAKRKBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6OS/c22-21(23,24)10-15-9-16-19(26-13-27-20(16)32-15)30-5-2-17-14(11-30)1-4-29(17)12-18-25-3-6-28(18)7-8-31/h3,6,9,13-14,17,31H,1-2,4-5,7-8,10-12H2.
What are the key properties of 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol?
2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol has a molecular weight of 466.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methyl]imidazol-1-yl]ethanol is sourced from PubChem (CID 146646060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).