(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine

C26H25F3N10 — CID 118032949

IUPAC(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F3N10/c1-26(30,23-20(28)8-19(27)9-21(23)29)18-11-31-25(32-12-18)38-5-3-37(4-6-38)24-22-7-16(14-39(22)35-15-33-24)17-10-34-36(2)13-17/h7-15H,3-6,30H2,1-2H3/t26-/m1/s1
InChIKeyPPFWKKPGKLHDSJ-AREMUKBSSA-N
MW534.55 g/mol
LogP2.89
Rot. Bonds5

About (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine

(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine (PubChem CID 118032949) has the molecular formula C26H25F3N10 and a molecular weight of 534.55 g/mol. Its IUPAC name is (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine
PubChem CID118032949
Molecular FormulaC26H25F3N10
Molecular Weight534.55 g/mol
Exact Mass534.22
IUPAC Name(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F3N10/c1-26(30,23-20(28)8-19(27)9-21(23)29)18-11-31-25(32-12-18)38-5-3-37(4-6-38)24-22-7-16(14-39(22)35-15-33-24)17-10-34-36(2)13-17/h7-15H,3-6,30H2,1-2H3/t26-/m1/s1
InChIKeyPPFWKKPGKLHDSJ-AREMUKBSSA-N
XLogP2.89
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine?
The IUPAC name of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine (CID 118032949) is (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine.
What is the SMILES notation for (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine?
The canonical SMILES for (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine?
The InChIKey is PPFWKKPGKLHDSJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25F3N10/c1-26(30,23-20(28)8-19(27)9-21(23)29)18-11-31-25(32-12-18)38-5-3-37(4-6-38)24-22-7-16(14-39(22)35-15-33-24)17-10-34-36(2)13-17/h7-15H,3-6,30H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine?
(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine has a molecular weight of 534.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanamine is sourced from PubChem (CID 118032949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).