[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 155835280

IUPAC[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c1-13-5-9-23-17(13)18(21)20-8-4-14-12-22-16(15(14)10-20)11-19-6-2-3-7-19;3-2(4,5)1(6)7/h5,9,14-16H,2-4,6-8,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyNTVJARQKTWWEMJ-IFKKJYDISA-N
MW448.51 g/mol
LogP3.26
Rot. Bonds3

About [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835280) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155835280
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Name[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c1-13-5-9-23-17(13)18(21)20-8-4-14-12-22-16(15(14)10-20)11-19-6-2-3-7-19;3-2(4,5)1(6)7/h5,9,14-16H,2-4,6-8,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyNTVJARQKTWWEMJ-IFKKJYDISA-N
XLogP3.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;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

Related Compounds

(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155827263
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 95615876
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]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171673262
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155825862
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
[(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97459952
[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124811724
(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865625
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155835280) is [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CC[C@@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NTVJARQKTWWEMJ-IFKKJYDISA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c1-13-5-9-23-17(13)18(21)20-8-4-14-12-22-16(15(14)10-20)11-19-6-2-3-7-19;3-2(4,5)1(6)7/h5,9,14-16H,2-4,6-8,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).