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

C21H21F3N4O2S2 — CID 134364787

IUPAC4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)CC[C@@H]21
InChIInChI=1S/C21H21F3N4O2S2/c22-21(23,24)11-15-10-17-19(25-13-26-20(17)31-15)27-8-7-18-14(12-27)6-9-28(18)32(29,30)16-4-2-1-3-5-16/h1-5,10,13-14,18H,6-9,11-12H2/t14-,18+/m1/s1
InChIKeyZIJVJZCADRCEGY-KDOFPFPSSA-N
MW482.55 g/mol
LogP4.09
Rot. Bonds4

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

4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134364787) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134364787
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)CC[C@@H]21
InChIInChI=1S/C21H21F3N4O2S2/c22-21(23,24)11-15-10-17-19(25-13-26-20(17)31-15)27-8-7-18-14(12-27)6-9-28(18)32(29,30)16-4-2-1-3-5-16/h1-5,10,13-14,18H,6-9,11-12H2/t14-,18+/m1/s1
InChIKeyZIJVJZCADRCEGY-KDOFPFPSSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine
CID 147795831
4-[(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158489153
N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
CID 146646078
4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364840
4-[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364736
N,N-dimethyl-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]imidazole-1-sulfonamide
CID 139323202
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
4-[5-(2-methylpropyl)-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 134364816
4-[(3aR,7aR)-5-(2-methylpropyl)-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 139323163
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-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 134364727
4-[(4S)-4-methylazepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;phenylmethanamine
CID 142375232

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134364787) is 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is O=S(=O)(c1ccccc1)N1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)CC[C@@H]21.
What is the InChIKey of 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is ZIJVJZCADRCEGY-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c22-21(23,24)11-15-10-17-19(25-13-26-20(17)31-15)27-8-7-18-14(12-27)6-9-28(18)32(29,30)16-4-2-1-3-5-16/h1-5,10,13-14,18H,6-9,11-12H2/t14-,18+/m1/s1.
What are the key properties of 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 482.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134364787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).