(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C18H20F4N4O3S — CID 155839514

IUPAC(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1csc(C[C@@H]2OC[C@H]3CN(c4ncc(F)cn4)CC[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4OS.C2HF3O2/c1-10-9-23-15(20-10)4-14-13-2-3-21(7-11(13)8-22-14)16-18-5-12(17)6-19-16;3-2(4,5)1(6)7/h5-6,9,11,13-14H,2-4,7-8H2,1H3;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyGSIVNPIIPSUGCI-DSNOOMGLSA-N
MW448.44 g/mol
LogP3.10
Rot. Bonds3

About (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155839514) has the molecular formula C18H20F4N4O3S and a molecular weight of 448.44 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155839514
Molecular FormulaC18H20F4N4O3S
Molecular Weight448.44 g/mol
Exact Mass448.12
IUPAC Name(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1csc(C[C@@H]2OC[C@H]3CN(c4ncc(F)cn4)CC[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4OS.C2HF3O2/c1-10-9-23-15(20-10)4-14-13-2-3-21(7-11(13)8-22-14)16-18-5-12(17)6-19-16;3-2(4,5)1(6)7/h5-6,9,11,13-14H,2-4,7-8H2,1H3;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyGSIVNPIIPSUGCI-DSNOOMGLSA-N
XLogP3.10
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022088
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022259
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022516
(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97477903
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155825642
N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829906
N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832670
3-[(2-Methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835671
N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155841694
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155852511
4-(5-Fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155854097
(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155860920

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155839514) is (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Cc1csc(C[C@@H]2OC[C@H]3CN(c4ncc(F)cn4)CC[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GSIVNPIIPSUGCI-DSNOOMGLSA-N. The full InChI is InChI=1S/C16H19FN4OS.C2HF3O2/c1-10-9-23-15(20-10)4-14-13-2-3-21(7-11(13)8-22-14)16-18-5-12(17)6-19-16;3-2(4,5)1(6)7/h5-6,9,11,13-14H,2-4,7-8H2,1H3;(H,6,7)/t11-,13-,14+;/m1./s1.
What are the key properties of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).