(6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one

C25H27FN8O2 — CID 130362940

IUPAC(6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C25H27FN8O2/c1-14-11-32(15(2)35)25(3,4)24(36)33(14)21-8-16(6-7-19(21)26)20-9-18(17-10-29-31(5)12-17)22-23(27)28-13-30-34(20)22/h6-10,12-14H,11H2,1-5H3,(H2,27,28,30)/t14-/m0/s1
InChIKeyFFXPWQSHUMQWIV-AWEZNQCLSA-N
MW490.54 g/mol
LogP2.88
Rot. Bonds3

About (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one

(6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one (PubChem CID 130362940) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
PubChem CID130362940
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name(6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C25H27FN8O2/c1-14-11-32(15(2)35)25(3,4)24(36)33(14)21-8-16(6-7-19(21)26)20-9-18(17-10-29-31(5)12-17)22-23(27)28-13-30-34(20)22/h6-10,12-14H,11H2,1-5H3,(H2,27,28,30)/t14-/m0/s1
InChIKeyFFXPWQSHUMQWIV-AWEZNQCLSA-N
XLogP2.88
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one (CID 130362940) is (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one.
What is the SMILES notation for (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The canonical SMILES for (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one is CC(=O)N1C[C@H](C)N(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The InChIKey is FFXPWQSHUMQWIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-14-11-32(15(2)35)25(3,4)24(36)33(14)21-8-16(6-7-19(21)26)20-9-18(17-10-29-31(5)12-17)22-23(27)28-13-30-34(20)22/h6-10,12-14H,11H2,1-5H3,(H2,27,28,30)/t14-/m0/s1.
What are the key properties of (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
(6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one has a molecular weight of 490.54 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one is sourced from PubChem (CID 130362940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).