4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H25F3N6S — CID 134364755

IUPAC4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESC[C@@H](c1cnn(C)c1)N1CC[C@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@H]2C1
InChIInChI=1S/C21H25F3N6S/c1-13(15-7-27-28(2)8-15)29-4-3-14-9-30(11-16(14)10-29)19-18-5-17(6-21(22,23)24)31-20(18)26-12-25-19/h5,7-8,12-14,16H,3-4,6,9-11H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyBOMDFADBYYUOQF-OFQRWUPVSA-N
MW450.53 g/mol
LogP4.05
Rot. Bonds4

About 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134364755) has the molecular formula C21H25F3N6S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134364755
Molecular FormulaC21H25F3N6S
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESC[C@@H](c1cnn(C)c1)N1CC[C@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@H]2C1
InChIInChI=1S/C21H25F3N6S/c1-13(15-7-27-28(2)8-15)29-4-3-14-9-30(11-16(14)10-29)19-18-5-17(6-21(22,23)24)31-20(18)26-12-25-19/h5,7-8,12-14,16H,3-4,6,9-11H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyBOMDFADBYYUOQF-OFQRWUPVSA-N
XLogP4.05
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134364755) is 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is C[C@@H](c1cnn(C)c1)N1CC[C@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@H]2C1.
What is the InChIKey of 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is BOMDFADBYYUOQF-OFQRWUPVSA-N. The full InChI is InChI=1S/C21H25F3N6S/c1-13(15-7-27-28(2)8-15)29-4-3-14-9-30(11-16(14)10-29)19-18-5-17(6-21(22,23)24)31-20(18)26-12-25-19/h5,7-8,12-14,16H,3-4,6,9-11H2,1-2H3/t13-,14-,16+/m0/s1.
What are the key properties of 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 450.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-5-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134364755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).