methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

C16H18ClF3N4O3 — CID 170040430

IUPACmethyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cn(CC(F)(F)F)nc3n2)CC1
InChIInChI=1S/C16H18ClF3N4O3/c1-26-14(25)15(27-2)5-3-9(4-6-15)12-21-11(17)10-7-24(8-16(18,19)20)23-13(10)22-12/h7,9H,3-6,8H2,1-2H3
InChIKeyLVMBLQHQABIELC-UHFFFAOYSA-N
MW406.79 g/mol
LogP3.26
Rot. Bonds4

About methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 170040430) has the molecular formula C16H18ClF3N4O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID170040430
Molecular FormulaC16H18ClF3N4O3
Molecular Weight406.79 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cn(CC(F)(F)F)nc3n2)CC1
InChIInChI=1S/C16H18ClF3N4O3/c1-26-14(25)15(27-2)5-3-9(4-6-15)12-21-11(17)10-7-24(8-16(18,19)20)23-13(10)22-12/h7,9H,3-6,8H2,1-2H3
InChIKeyLVMBLQHQABIELC-UHFFFAOYSA-N
XLogP3.26
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 170040430) is methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cn(CC(F)(F)F)nc3n2)CC1.
What is the InChIKey of methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is LVMBLQHQABIELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3/c1-26-14(25)15(27-2)5-3-9(4-6-15)12-21-11(17)10-7-24(8-16(18,19)20)23-13(10)22-12/h7,9H,3-6,8H2,1-2H3.
What are the key properties of methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 406.79 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 170040430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).