(2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one

C25H30F2N8O2 — CID 143973903

IUPAC(2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one
SMILESC=C/C=C(\C=C)[C@](OC)(C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)C(C)(F)F
InChIInChI=1S/C25H30F2N8O2/c1-6-9-18(7-2)25(37-5,24(4,26)27)22(36)33-12-14-34(15-13-33)23-29-21(19-10-8-11-35(19)32-23)28-20-16-17(3)30-31-20/h6-11,16H,1-2,12-15H2,3-5H3,(H2,28,29,30,31,32)/b18-9+/t25-/m0/s1
InChIKeySBBBHGQFMMXLSZ-WAHYLQBZSA-N
MW512.57 g/mol
LogP3.49
Rot. Bonds9

About (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one

(2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one (PubChem CID 143973903) has the molecular formula C25H30F2N8O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one.

Molecular Properties

Compound Name(2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one
PubChem CID143973903
Molecular FormulaC25H30F2N8O2
Molecular Weight512.57 g/mol
Exact Mass512.25
IUPAC Name(2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one
SMILESC=C/C=C(\C=C)[C@](OC)(C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)C(C)(F)F
InChIInChI=1S/C25H30F2N8O2/c1-6-9-18(7-2)25(37-5,24(4,26)27)22(36)33-12-14-34(15-13-33)23-29-21(19-10-8-11-35(19)32-23)28-20-16-17(3)30-31-20/h6-11,16H,1-2,12-15H2,3-5H3,(H2,28,29,30,31,32)/b18-9+/t25-/m0/s1
InChIKeySBBBHGQFMMXLSZ-WAHYLQBZSA-N
XLogP3.49
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one?
The IUPAC name of (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one (CID 143973903) is (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one.
What is the SMILES notation for (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one?
The canonical SMILES for (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one is C=C/C=C(\C=C)[C@](OC)(C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)C(C)(F)F.
What is the InChIKey of (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one?
The InChIKey is SBBBHGQFMMXLSZ-WAHYLQBZSA-N. The full InChI is InChI=1S/C25H30F2N8O2/c1-6-9-18(7-2)25(37-5,24(4,26)27)22(36)33-12-14-34(15-13-33)23-29-21(19-10-8-11-35(19)32-23)28-20-16-17(3)30-31-20/h6-11,16H,1-2,12-15H2,3-5H3,(H2,28,29,30,31,32)/b18-9+/t25-/m0/s1.
What are the key properties of (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one?
(2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one has a molecular weight of 512.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-2-(1,1-difluoroethyl)-3-ethenyl-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]hexa-3,5-dien-1-one is sourced from PubChem (CID 143973903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).