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

C25H26F3N9O2 — CID 130363075

IUPAC(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cncc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C25H26F3N9O2/c1-14-11-34(15(2)38)24(3,4)23(39)36(14)17-7-16(9-30-10-17)20-8-18(21-22(29)31-13-33-37(20)21)19-5-6-32-35(19)12-25(26,27)28/h5-10,13-14H,11-12H2,1-4H3,(H2,29,31,33)/t14-/m0/s1
InChIKeyCTNLJXXCGGPDKC-AWEZNQCLSA-N
MW541.54 g/mol
LogP3.16
Rot. Bonds4

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

(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one (PubChem CID 130363075) has the molecular formula C25H26F3N9O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one
PubChem CID130363075
Molecular FormulaC25H26F3N9O2
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC Name(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cncc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C25H26F3N9O2/c1-14-11-34(15(2)38)24(3,4)23(39)36(14)17-7-16(9-30-10-17)20-8-18(21-22(29)31-13-33-37(20)21)19-5-6-32-35(19)12-25(26,27)28/h5-10,13-14H,11-12H2,1-4H3,(H2,29,31,33)/t14-/m0/s1
InChIKeyCTNLJXXCGGPDKC-AWEZNQCLSA-N
XLogP3.16
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
The IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one (CID 130363075) is (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one.
What is the SMILES notation for (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
The canonical SMILES for (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one is CC(=O)N1C[C@H](C)N(c2cncc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
The InChIKey is CTNLJXXCGGPDKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26F3N9O2/c1-14-11-34(15(2)38)24(3,4)23(39)36(14)17-7-16(9-30-10-17)20-8-18(21-22(29)31-13-33-37(20)21)19-5-6-32-35(19)12-25(26,27)28/h5-10,13-14H,11-12H2,1-4H3,(H2,29,31,33)/t14-/m0/s1.
What are the key properties of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one has a molecular weight of 541.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-3,3,6-trimethylpiperazin-2-one is sourced from PubChem (CID 130363075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).