2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H26F6N4OSn — CID 168889623

IUPAC2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)c1cc2c(cc1Nc1ncc(C(F)(F)F)c([Sn](C)(C)C)n1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C19H17F6N4O.3CH3.Sn/c1-10(2)14-5-12-9-29(16(30)19(23,24)25)4-3-11(12)6-15(14)28-17-26-7-13(8-27-17)18(20,21)22;;;;/h5-7,10H,3-4,9H2,1-2H3,(H,26,27,28);3*1H3;
InChIKeyPDFYOEUGBVICGH-UHFFFAOYSA-N
MW595.18 g/mol
LogP5.35
Rot. Bonds4

About 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 168889623) has the molecular formula C22H26F6N4OSn and a molecular weight of 595.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID168889623
Molecular FormulaC22H26F6N4OSn
Molecular Weight595.18 g/mol
Exact Mass596.10
IUPAC Name2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)c1cc2c(cc1Nc1ncc(C(F)(F)F)c([Sn](C)(C)C)n1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C19H17F6N4O.3CH3.Sn/c1-10(2)14-5-12-9-29(16(30)19(23,24)25)4-3-11(12)6-15(14)28-17-26-7-13(8-27-17)18(20,21)22;;;;/h5-7,10H,3-4,9H2,1-2H3,(H,26,27,28);3*1H3;
InChIKeyPDFYOEUGBVICGH-UHFFFAOYSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.18
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888819
1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888526
1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888880
3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane
CID 174189399
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
CID 168888537
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
CID 168889884
1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 59284585
1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 174051739
methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate
CID 168889083
1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048475
1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 146289653

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 168889623) is 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)c1cc2c(cc1Nc1ncc(C(F)(F)F)c([Sn](C)(C)C)n1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PDFYOEUGBVICGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N4O.3CH3.Sn/c1-10(2)14-5-12-9-29(16(30)19(23,24)25)4-3-11(12)6-15(14)28-17-26-7-13(8-27-17)18(20,21)22;;;;/h5-7,10H,3-4,9H2,1-2H3,(H,26,27,28);3*1H3;.
What are the key properties of 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 595.18 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 168889623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).