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

C21H22F3N7O2 — CID 130362778

IUPAC(6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccn2)C(=O)C1(C)C
InChIInChI=1S/C21H22F3N7O2/c1-11-9-29(12(2)32)20(3,4)19(33)30(11)16-7-13(5-6-26-16)15-8-14(21(22,23)24)17-18(25)27-10-28-31(15)17/h5-8,10-11H,9H2,1-4H3,(H2,25,27,28)/t11-/m0/s1
InChIKeySISNRECOUBMQMK-NSHDSACASA-N
MW461.45 g/mol
LogP2.75
Rot. Bonds2

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

(6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one (PubChem CID 130362778) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one
PubChem CID130362778
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name(6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccn2)C(=O)C1(C)C
InChIInChI=1S/C21H22F3N7O2/c1-11-9-29(12(2)32)20(3,4)19(33)30(11)16-7-13(5-6-26-16)15-8-14(21(22,23)24)17-18(25)27-10-28-31(15)17/h5-8,10-11H,9H2,1-4H3,(H2,25,27,28)/t11-/m0/s1
InChIKeySISNRECOUBMQMK-NSHDSACASA-N
XLogP2.75
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-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-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
The IUPAC name of (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one (CID 130362778) is (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one.
What is the SMILES notation for (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
The canonical SMILES for (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one is CC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccn2)C(=O)C1(C)C.
What is the InChIKey of (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
The InChIKey is SISNRECOUBMQMK-NSHDSACASA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-11-9-29(12(2)32)20(3,4)19(33)30(11)16-7-13(5-6-26-16)15-8-14(21(22,23)24)17-18(25)27-10-28-31(15)17/h5-8,10-11H,9H2,1-4H3,(H2,25,27,28)/t11-/m0/s1.
What are the key properties of (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one?
(6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one has a molecular weight of 461.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-1-[4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3,6-trimethylpiperazin-2-one is sourced from PubChem (CID 130362778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).