(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride

C21H23ClF3N3O — CID 162327483

IUPAC(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
SMILESCl.NC1CCC(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(c2ccccn2)C1
InChIInChI=1S/C21H22F3N3O.ClH/c22-21(23,24)16-5-4-14-7-10-27(13-15(14)11-16)19(28)20(8-6-17(25)12-20)18-3-1-2-9-26-18;/h1-5,9,11,17H,6-8,10,12-13,25H2;1H
InChIKeyUASIDIGOTFIUPU-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.86
Rot. Bonds2

About (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride

(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride (PubChem CID 162327483) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
PubChem CID162327483
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
SMILESCl.NC1CCC(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(c2ccccn2)C1
InChIInChI=1S/C21H22F3N3O.ClH/c22-21(23,24)16-5-4-14-7-10-27(13-15(14)11-16)19(28)20(8-6-17(25)12-20)18-3-1-2-9-26-18;/h1-5,9,11,17H,6-8,10,12-13,25H2;1H
InChIKeyUASIDIGOTFIUPU-UHFFFAOYSA-N
XLogP3.86
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-amino-1-methylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58629646
[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile
CID 159979248
(3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 86708901
[(1S)-3-amino-1-(hydroxymethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 130413464
[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143146220
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
CID 24985012
tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 58784552
[(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703243
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one
CID 159485755

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The IUPAC name of (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride (CID 162327483) is (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride.
What is the SMILES notation for (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The canonical SMILES for (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride is Cl.NC1CCC(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(c2ccccn2)C1.
What is the InChIKey of (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The InChIKey is UASIDIGOTFIUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O.ClH/c22-21(23,24)16-5-4-14-7-10-27(13-15(14)11-16)19(28)20(8-6-17(25)12-20)18-3-1-2-9-26-18;/h1-5,9,11,17H,6-8,10,12-13,25H2;1H.
What are the key properties of (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride has a molecular weight of 425.88 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 162327483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).