[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride

C21H18ClF2N5OS — CID 176863160

IUPAC[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride
SMILESCC(F)(F)c1ncc(C(=O)N2CCc3nc[nH]c3[C@H]2c2cc3ccccc3cn2)s1.Cl
InChIInChI=1S/C21H17F2N5OS.ClH/c1-21(22,23)20-25-10-16(30-20)19(29)28-7-6-14-17(27-11-26-14)18(28)15-8-12-4-2-3-5-13(12)9-24-15;/h2-5,8-11,18H,6-7H2,1H3,(H,26,27);1H/t18-;/m1./s1
InChIKeyWJPUGDFBLPULLU-GMUIIQOCSA-N
MW461.93 g/mol
LogP4.74
Rot. Bonds3

About [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride

[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride (PubChem CID 176863160) has the molecular formula C21H18ClF2N5OS and a molecular weight of 461.93 g/mol. Its IUPAC name is [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride
PubChem CID176863160
Molecular FormulaC21H18ClF2N5OS
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC Name[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride
SMILESCC(F)(F)c1ncc(C(=O)N2CCc3nc[nH]c3[C@H]2c2cc3ccccc3cn2)s1.Cl
InChIInChI=1S/C21H17F2N5OS.ClH/c1-21(22,23)20-25-10-16(30-20)19(29)28-7-6-14-17(27-11-26-14)18(28)15-8-12-4-2-3-5-13(12)9-24-15;/h2-5,8-11,18H,6-7H2,1H3,(H,26,27);1H/t18-;/m1./s1
InChIKeyWJPUGDFBLPULLU-GMUIIQOCSA-N
XLogP4.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 169167559
[5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863064
[5-(5-methyl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-[(4R)-4-quinolin-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863192
[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-[(4R)-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 170520322
3-[(4R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl]isoquinoline
CID 169166917
(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863210
[4-cyclopropyl-2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-[(4R,7R)-4-isoquinolin-3-yl-7-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169166815
[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1-methylindazol-3-yl)methanone
CID 169166472
[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863059
[(4R)-4-isoquinolin-3-ylspiro[4,6-dihydro-3H-imidazo[4,5-c]pyridine-7,1'-cyclopropane]-5-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 169166687
[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]methanone
CID 169166929
[5-(3-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863180

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The IUPAC name of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride (CID 176863160) is [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The canonical SMILES for [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride is CC(F)(F)c1ncc(C(=O)N2CCc3nc[nH]c3[C@H]2c2cc3ccccc3cn2)s1.Cl.
What is the InChIKey of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
The InChIKey is WJPUGDFBLPULLU-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H17F2N5OS.ClH/c1-21(22,23)20-25-10-16(30-20)19(29)28-7-6-14-17(27-11-26-14)18(28)15-8-12-4-2-3-5-13(12)9-24-15;/h2-5,8-11,18H,6-7H2,1H3,(H,26,27);1H/t18-;/m1./s1.
What are the key properties of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride?
[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride has a molecular weight of 461.93 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-isoquinolin-3-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;hydrochloride is sourced from PubChem (CID 176863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).