7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

C16H13ClF4N4O — CID 91056561

IUPAC7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3C(F)(F)F)c2c(O)n1CCF
InChIInChI=1S/C16H13ClF4N4O/c1-8-9-3-2-4-11(12(9)14(26)25(8)6-5-18)23-13-10(16(19,20)21)7-22-15(17)24-13/h2-4,7,26H,5-6H2,1H3,(H,22,23,24)
InChIKeyAJISWXBOQHQZFW-UHFFFAOYSA-N
MW388.75 g/mol
LogP4.83
Rot. Bonds4

About 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (PubChem CID 91056561) has the molecular formula C16H13ClF4N4O and a molecular weight of 388.75 g/mol. Its IUPAC name is 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.

Molecular Properties

Compound Name7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
PubChem CID91056561
Molecular FormulaC16H13ClF4N4O
Molecular Weight388.75 g/mol
Exact Mass388.07
IUPAC Name7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3C(F)(F)F)c2c(O)n1CCF
InChIInChI=1S/C16H13ClF4N4O/c1-8-9-3-2-4-11(12(9)14(26)25(8)6-5-18)23-13-10(16(19,20)21)7-22-15(17)24-13/h2-4,7,26H,5-6H2,1H3,(H,22,23,24)
InChIKeyAJISWXBOQHQZFW-UHFFFAOYSA-N
XLogP4.83
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The IUPAC name of 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (CID 91056561) is 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.
What is the SMILES notation for 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The canonical SMILES for 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is Cc1c2cccc(Nc3nc(Cl)ncc3C(F)(F)F)c2c(O)n1CCF.
What is the InChIKey of 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The InChIKey is AJISWXBOQHQZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O/c1-8-9-3-2-4-11(12(9)14(26)25(8)6-5-18)23-13-10(16(19,20)21)7-22-15(17)24-13/h2-4,7,26H,5-6H2,1H3,(H,22,23,24).
What are the key properties of 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol has a molecular weight of 388.75 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is sourced from PubChem (CID 91056561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).