(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C20H22F6N2O5S — CID 155835201

IUPAC(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H](O)[C@@H]2Cc2cccnc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2OS.2C2HF3O2/c1-12-4-5-14(20-12)11-18-8-6-16(19)15(18)9-13-3-2-7-17-10-13;2*3-2(4,5)1(6)7/h2-5,7,10,15-16,19H,6,8-9,11H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1
InChIKeyIUTRRCFQDCYPKS-SLAHTUFOSA-N
MW516.46 g/mol
LogP3.90
Rot. Bonds4

About (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835201) has the molecular formula C20H22F6N2O5S and a molecular weight of 516.46 g/mol. Its IUPAC name is (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835201
Molecular FormulaC20H22F6N2O5S
Molecular Weight516.46 g/mol
Exact Mass516.12
IUPAC Name(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H](O)[C@@H]2Cc2cccnc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2OS.2C2HF3O2/c1-12-4-5-14(20-12)11-18-8-6-16(19)15(18)9-13-3-2-7-17-10-13;2*3-2(4,5)1(6)7/h2-5,7,10,15-16,19H,6,8-9,11H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1
InChIKeyIUTRRCFQDCYPKS-SLAHTUFOSA-N
XLogP3.90
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(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

(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118751137
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155843375
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459194
4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 127023612
(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155826966
N-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
(2S,3S)-1-(furan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 97384253

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 155835201) is (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H](O)[C@@H]2Cc2cccnc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IUTRRCFQDCYPKS-SLAHTUFOSA-N. The full InChI is InChI=1S/C16H20N2OS.2C2HF3O2/c1-12-4-5-14(20-12)11-18-8-6-16(19)15(18)9-13-3-2-7-17-10-13;2*3-2(4,5)1(6)7/h2-5,7,10,15-16,19H,6,8-9,11H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1.
What are the key properties of (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).