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

C24H25F3N8O2 — CID 172707216

IUPAC(2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1CCN(c2nc(N)c3c(-c4cc(C)[nH]n4)ccn3n2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3N8O2/c1-15-14-18(31-30-15)17-8-9-35-19(17)20(28)29-22(32-35)34-12-10-33(11-13-34)21(36)23(37-2,24(25,26)27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,30,31)(H2,28,29,32)/t23-/m0/s1
InChIKeyDTDMTIRBGCOKRX-QHCPKHFHSA-N
MW514.51 g/mol
LogP2.76
Rot. Bonds5

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

(2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 172707216) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
PubChem CID172707216
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name(2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1CCN(c2nc(N)c3c(-c4cc(C)[nH]n4)ccn3n2)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3N8O2/c1-15-14-18(31-30-15)17-8-9-35-19(17)20(28)29-22(32-35)34-12-10-33(11-13-34)21(36)23(37-2,24(25,26)27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,30,31)(H2,28,29,32)/t23-/m0/s1
InChIKeyDTDMTIRBGCOKRX-QHCPKHFHSA-N
XLogP2.76
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 172707216) is (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is CO[C@](C(=O)N1CCN(c2nc(N)c3c(-c4cc(C)[nH]n4)ccn3n2)CC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The InChIKey is DTDMTIRBGCOKRX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-15-14-18(31-30-15)17-8-9-35-19(17)20(28)29-22(32-35)34-12-10-33(11-13-34)21(36)23(37-2,24(25,26)27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,30,31)(H2,28,29,32)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
(2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 514.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 172707216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).