N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride

C20H23ClFN3O2S — CID 120882285

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)C1CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C20H22FN3O2S.ClH/c21-19-15-7-8-22-12-13(15)5-6-16(19)23-20(26)17-4-1-9-24(17)18(25)11-14-3-2-10-27-14;/h2-3,5-6,10,17,22H,1,4,7-9,11-12H2,(H,23,26);1H
InChIKeyMYKMEDNMRVVOGU-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.13
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120882285) has the molecular formula C20H23ClFN3O2S and a molecular weight of 423.94 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120882285
Molecular FormulaC20H23ClFN3O2S
Molecular Weight423.94 g/mol
Exact Mass423.12
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)C1CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C20H22FN3O2S.ClH/c21-19-15-7-8-22-12-13(15)5-6-16(19)23-20(26)17-4-1-9-24(17)18(25)11-14-3-2-10-27-14;/h2-3,5-6,10,17,22H,1,4,7-9,11-12H2,(H,23,26);1H
InChIKeyMYKMEDNMRVVOGU-UHFFFAOYSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
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CID 86831977
N-(2-methyl-4-propoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86840341
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958
5-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120884097
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 120881024
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CID 120882416
(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768918
N-[1-(oxolan-2-yl)ethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 136578840
N-(1-adamantyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839728
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2-thiophen-2-ylacetamide
CID 80554562
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 58768723

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride (CID 120882285) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1F)CCNC2)C1CCCN1C(=O)Cc1cccs1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MYKMEDNMRVVOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S.ClH/c21-19-15-7-8-22-12-13(15)5-6-16(19)23-20(26)17-4-1-9-24(17)18(25)11-14-3-2-10-27-14;/h2-3,5-6,10,17,22H,1,4,7-9,11-12H2,(H,23,26);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120882285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).