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

C26H25F3N10 — CID 118032943

IUPAC(1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@](N)(c6ccc(F)cc6)C(F)F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F3N10/c1-36-14-18(11-34-36)17-10-22-23(33-16-35-39(22)15-17)37-6-8-38(9-7-37)25-31-12-20(13-32-25)26(30,24(28)29)19-2-4-21(27)5-3-19/h2-5,10-16,24H,6-9,30H2,1H3/t26-/m1/s1
InChIKeyCUPIUIHTFVSAJC-AREMUKBSSA-N
MW534.55 g/mol
LogP2.85
Rot. Bonds6

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

(1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 118032943) has the molecular formula C26H25F3N10 and a molecular weight of 534.55 g/mol. Its IUPAC name is (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID118032943
Molecular FormulaC26H25F3N10
Molecular Weight534.55 g/mol
Exact Mass534.22
IUPAC Name(1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@](N)(c6ccc(F)cc6)C(F)F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F3N10/c1-36-14-18(11-34-36)17-10-22-23(33-16-35-39(22)15-17)37-6-8-38(9-7-37)25-31-12-20(13-32-25)26(30,24(28)29)19-2-4-21(27)5-3-19/h2-5,10-16,24H,6-9,30H2,1H3/t26-/m1/s1
InChIKeyCUPIUIHTFVSAJC-AREMUKBSSA-N
XLogP2.85
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 118032943) is (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](N)(c6ccc(F)cc6)C(F)F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is CUPIUIHTFVSAJC-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25F3N10/c1-36-14-18(11-34-36)17-10-22-23(33-16-35-39(22)15-17)37-6-8-38(9-7-37)25-31-12-20(13-32-25)26(30,24(28)29)19-2-4-21(27)5-3-19/h2-5,10-16,24H,6-9,30H2,1H3/t26-/m1/s1.
What are the key properties of (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 534.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 118032943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).