1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

C18H17ClF6N4OSn — CID 168888819

IUPAC1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESC[Sn](C)(C)c1nc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)C3)ncc1C(F)(F)F
InChIInChI=1S/C15H8ClF6N4O.3CH3.Sn/c16-10-1-7-5-26(12(27)15(20,21)22)6-8(7)2-11(10)25-13-23-3-9(4-24-13)14(17,18)19;;;;/h1-3H,5-6H2,(H,23,24,25);3*1H3;
InChIKeyBXBUONJLYINABX-UHFFFAOYSA-N
MW573.51 g/mol
LogP4.84
Rot. Bonds3

About 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 168888819) has the molecular formula C18H17ClF6N4OSn and a molecular weight of 573.51 g/mol. Its IUPAC name is 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
PubChem CID168888819
Molecular FormulaC18H17ClF6N4OSn
Molecular Weight573.51 g/mol
Exact Mass574.00
IUPAC Name1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESC[Sn](C)(C)c1nc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)C3)ncc1C(F)(F)F
InChIInChI=1S/C15H8ClF6N4O.3CH3.Sn/c16-10-1-7-5-26(12(27)15(20,21)22)6-8(7)2-11(10)25-13-23-3-9(4-24-13)14(17,18)19;;;;/h1-3H,5-6H2,(H,23,24,25);3*1H3;
InChIKeyBXBUONJLYINABX-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

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
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
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]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
CID 168889884
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
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
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-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 174051739
tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168889306
(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174050159

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (CID 168888819) is 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is C[Sn](C)(C)c1nc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)C3)ncc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is BXBUONJLYINABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N4O.3CH3.Sn/c16-10-1-7-5-26(12(27)15(20,21)22)6-8(7)2-11(10)25-13-23-3-9(4-24-13)14(17,18)19;;;;/h1-3H,5-6H2,(H,23,24,25);3*1H3;.
What are the key properties of 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 573.51 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 168888819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).