[(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride

C22H21ClF2N2O2 — CID 172910445

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride
SMILESCOc1c(F)cc(F)cc1-c1cccc2c(C(=O)N3CC[C@H](N)C3)cccc12.Cl
InChIInChI=1S/C22H20F2N2O2.ClH/c1-28-21-19(10-13(23)11-20(21)24)17-6-2-5-16-15(17)4-3-7-18(16)22(27)26-9-8-14(25)12-26;/h2-7,10-11,14H,8-9,12,25H2,1H3;1H/t14-;/m0./s1
InChIKeyLEDBFIMWJCKQEY-UQKRIMTDSA-N
MW418.87 g/mol
LogP4.39
Rot. Bonds3

About [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride (PubChem CID 172910445) has the molecular formula C22H21ClF2N2O2 and a molecular weight of 418.87 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride
PubChem CID172910445
Molecular FormulaC22H21ClF2N2O2
Molecular Weight418.87 g/mol
Exact Mass418.13
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride
SMILESCOc1c(F)cc(F)cc1-c1cccc2c(C(=O)N3CC[C@H](N)C3)cccc12.Cl
InChIInChI=1S/C22H20F2N2O2.ClH/c1-28-21-19(10-13(23)11-20(21)24)17-6-2-5-16-15(17)4-3-7-18(16)22(27)26-9-8-14(25)12-26;/h2-7,10-11,14H,8-9,12,25H2,1H3;1H/t14-;/m0./s1
InChIKeyLEDBFIMWJCKQEY-UQKRIMTDSA-N
XLogP4.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(4-amino-3-methylpiperidin-1-yl)-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119592562
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride (CID 172910445) is [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride is COc1c(F)cc(F)cc1-c1cccc2c(C(=O)N3CC[C@H](N)C3)cccc12.Cl.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride?
The InChIKey is LEDBFIMWJCKQEY-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H20F2N2O2.ClH/c1-28-21-19(10-13(23)11-20(21)24)17-6-2-5-16-15(17)4-3-7-18(16)22(27)26-9-8-14(25)12-26;/h2-7,10-11,14H,8-9,12,25H2,1H3;1H/t14-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride has a molecular weight of 418.87 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[5-(3,5-difluoro-2-methoxyphenyl)naphthalen-1-yl]methanone;hydrochloride is sourced from PubChem (CID 172910445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).