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]piperidine-1-carboxylate

C26H36F3N5O2S — CID 134364893

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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1
InChIInChI=1S/C26H36F3N5O2S/c1-25(2,3)36-24(35)33-8-4-17(5-9-33)12-32-7-6-18-14-34(15-19(18)13-32)22-21-10-20(11-26(27,28)29)37-23(21)31-16-30-22/h10,16-19H,4-9,11-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyMBERTNKRICFVKV-MOPGFXCFSA-N
MW539.67 g/mol
LogP5.20
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]piperidine-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]piperidine-1-carboxylate (PubChem CID 134364893) has the molecular formula C26H36F3N5O2S and a molecular weight of 539.67 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]piperidine-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]piperidine-1-carboxylate
PubChem CID134364893
Molecular FormulaC26H36F3N5O2S
Molecular Weight539.67 g/mol
Exact Mass539.25
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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1
InChIInChI=1S/C26H36F3N5O2S/c1-25(2,3)36-24(35)33-8-4-17(5-9-33)12-32-7-6-18-14-34(15-19(18)13-32)22-21-10-20(11-26(27,28)29)37-23(21)31-16-30-22/h10,16-19H,4-9,11-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyMBERTNKRICFVKV-MOPGFXCFSA-N
XLogP5.20
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]piperidine-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]piperidine-1-carboxylate (CID 134364893) 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]piperidine-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]piperidine-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]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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]piperidine-1-carboxylate?
The InChIKey is MBERTNKRICFVKV-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H36F3N5O2S/c1-25(2,3)36-24(35)33-8-4-17(5-9-33)12-32-7-6-18-14-34(15-19(18)13-32)22-21-10-20(11-26(27,28)29)37-23(21)31-16-30-22/h10,16-19H,4-9,11-15H2,1-3H3/t18-,19+/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]piperidine-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]piperidine-1-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]piperidine-1-carboxylate is sourced from PubChem (CID 134364893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).