[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

C23H19F3N4O2 — CID 68989279

IUPAC[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCn1c(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc2ccccc21
InChIInChI=1S/C23H19F3N4O2/c1-30-18-10-6-5-9-16(18)11-19(30)17-12-21(29-14-28-17)27-13-20(15-7-3-2-4-8-15)32-22(31)23(24,25)26/h2-12,14,20H,13H2,1H3,(H,27,28,29)/t20-/m0/s1
InChIKeyILQONHAVEFYENI-FQEVSTJZSA-N
MW440.43 g/mol
LogP4.89
Rot. Bonds6

About [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 68989279) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID68989279
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCn1c(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc2ccccc21
InChIInChI=1S/C23H19F3N4O2/c1-30-18-10-6-5-9-16(18)11-19(30)17-12-21(29-14-28-17)27-13-20(15-7-3-2-4-8-15)32-22(31)23(24,25)26/h2-12,14,20H,13H2,1H3,(H,27,28,29)/t20-/m0/s1
InChIKeyILQONHAVEFYENI-FQEVSTJZSA-N
XLogP4.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 68989279) is [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is Cn1c(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc2ccccc21.
What is the InChIKey of [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is ILQONHAVEFYENI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-30-18-10-6-5-9-16(18)11-19(30)17-12-21(29-14-28-17)27-13-20(15-7-3-2-4-8-15)32-22(31)23(24,25)26/h2-12,14,20H,13H2,1H3,(H,27,28,29)/t20-/m0/s1.
What are the key properties of [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 440.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68989279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).