(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

C19H23F3N4O4S — CID 155860920

IUPAC(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
SMILESCOc1cc(N2CC[C@@H]3[C@@H](CO[C@H]3Cc3nc(C)cs3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-11-9-24-17(20-11)5-14-13-3-4-21(7-12(13)8-23-14)15-6-16(22-2)19-10-18-15;3-2(4,5)1(6)7/h6,9-10,12-14H,3-5,7-8H2,1-2H3;(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyBJSDSDXUCDAQBY-NNNATCHMSA-N
MW460.48 g/mol
LogP2.97
Rot. Bonds4

About (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

(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 (PubChem CID 155860920) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155860920
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name(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
SMILESCOc1cc(N2CC[C@@H]3[C@@H](CO[C@H]3Cc3nc(C)cs3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-11-9-24-17(20-11)5-14-13-3-4-21(7-12(13)8-23-14)15-6-16(22-2)19-10-18-15;3-2(4,5)1(6)7/h6,9-10,12-14H,3-5,7-8H2,1-2H3;(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyBJSDSDXUCDAQBY-NNNATCHMSA-N
XLogP2.97
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2CC[C@@H]3[C@@H](CO[C@H]3Cc3nc(C)cs3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BJSDSDXUCDAQBY-NNNATCHMSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-11-9-24-17(20-11)5-14-13-3-4-21(7-12(13)8-23-14)15-6-16(22-2)19-10-18-15;3-2(4,5)1(6)7/h6,9-10,12-14H,3-5,7-8H2,1-2H3;(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 460.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155860920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).