tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C26H36F3N5O3S — CID 134364768

IUPACtert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1
InChIInChI=1S/C26H36F3N5O3S/c1-24(2,3)37-23(35)33-8-5-25(36,6-9-33)15-32-7-4-17-13-34(14-18(17)12-32)21-20-10-19(11-26(27,28)29)38-22(20)31-16-30-21/h10,16-18,36H,4-9,11-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyOKOFBKPKIBTVHU-MSOLQXFVSA-N
MW555.67 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 134364768) has the molecular formula C26H36F3N5O3S and a molecular weight of 555.67 g/mol. Its IUPAC name is tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID134364768
Molecular FormulaC26H36F3N5O3S
Molecular Weight555.67 g/mol
Exact Mass555.25
IUPAC Nametert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1
InChIInChI=1S/C26H36F3N5O3S/c1-24(2,3)37-23(35)33-8-5-25(36,6-9-33)15-32-7-4-17-13-34(14-18(17)12-32)21-20-10-19(11-26(27,28)29)38-22(20)31-16-30-21/h10,16-18,36H,4-9,11-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyOKOFBKPKIBTVHU-MSOLQXFVSA-N
XLogP4.32
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 134364768) is tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1.
What is the InChIKey of tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is OKOFBKPKIBTVHU-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H36F3N5O3S/c1-24(2,3)37-23(35)33-8-5-25(36,6-9-33)15-32-7-4-17-13-34(14-18(17)12-32)21-20-10-19(11-26(27,28)29)38-22(20)31-16-30-21/h10,16-18,36H,4-9,11-15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 134364768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).