(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one

C24H25F3N8O2 — CID 58532662

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3N8O2/c1-16-15-19(31-30-16)28-20-18-9-6-10-35(18)32-22(29-20)34-13-11-33(12-14-34)21(36)23(37-2,24(25,26)27)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3,(H2,28,29,30,31,32)/t23-/m0/s1
InChIKeyCLCXYXQSNQHNTE-QHCPKHFHSA-N
MW514.51 g/mol
LogP3.26
Rot. Bonds6

About (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one

(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 58532662) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID58532662
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3N8O2/c1-16-15-19(31-30-16)28-20-18-9-6-10-35(18)32-22(29-20)34-13-11-33(12-14-34)21(36)23(37-2,24(25,26)27)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3,(H2,28,29,30,31,32)/t23-/m0/s1
InChIKeyCLCXYXQSNQHNTE-QHCPKHFHSA-N
XLogP3.26
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one (CID 58532662) is (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one is CO[C@](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is CLCXYXQSNQHNTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-16-15-19(31-30-16)28-20-18-9-6-10-35(18)32-22(29-20)34-13-11-33(12-14-34)21(36)23(37-2,24(25,26)27)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3,(H2,28,29,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one?
(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 514.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 58532662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).