tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate

C26H31F3N6O2S — CID 134364880

IUPACtert-butyl N-[5-[[(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]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C26H31F3N6O2S/c1-25(2,3)37-24(36)33-21-5-4-16(10-30-21)11-34-7-6-17-13-35(14-18(17)12-34)22-20-8-19(9-26(27,28)29)38-23(20)32-15-31-22/h4-5,8,10,15,17-18H,6-7,9,11-14H2,1-3H3,(H,30,33,36)/t17-,18+/m1/s1
InChIKeyLNUADXRJYFFPKY-MSOLQXFVSA-N
MW548.64 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate

tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate (PubChem CID 134364880) has the molecular formula C26H31F3N6O2S and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(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]-2-pyridinyl]carbamate
PubChem CID134364880
Molecular FormulaC26H31F3N6O2S
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Nametert-butyl N-[5-[[(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]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C26H31F3N6O2S/c1-25(2,3)37-24(36)33-21-5-4-16(10-30-21)11-34-7-6-17-13-35(14-18(17)12-34)22-20-8-19(9-26(27,28)29)38-23(20)32-15-31-22/h4-5,8,10,15,17-18H,6-7,9,11-14H2,1-3H3,(H,30,33,36)/t17-,18+/m1/s1
InChIKeyLNUADXRJYFFPKY-MSOLQXFVSA-N
XLogP5.50
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate (CID 134364880) is tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1.
What is the InChIKey of tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate?
The InChIKey is LNUADXRJYFFPKY-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H31F3N6O2S/c1-25(2,3)37-24(36)33-21-5-4-16(10-30-21)11-34-7-6-17-13-35(14-18(17)12-34)22-20-8-19(9-26(27,28)29)38-23(20)32-15-31-22/h4-5,8,10,15,17-18H,6-7,9,11-14H2,1-3H3,(H,30,33,36)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate?
tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(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]-2-pyridinyl]carbamate is sourced from PubChem (CID 134364880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).