1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one

C18H18ClFN6O — CID 130363731

IUPAC1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)NCCN(c2cccc(-c3c(F)c(Cl)c4c(N)ncnn34)c2)C1=O
InChIInChI=1S/C18H18ClFN6O/c1-18(2)17(27)25(7-6-23-18)11-5-3-4-10(8-11)14-13(20)12(19)15-16(21)22-9-24-26(14)15/h3-5,8-9,23H,6-7H2,1-2H3,(H2,21,22,24)
InChIKeyWCXMXMQAAAWPAX-UHFFFAOYSA-N
MW388.83 g/mol
LogP2.49
Rot. Bonds2

About 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one

1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363731) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363731
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)NCCN(c2cccc(-c3c(F)c(Cl)c4c(N)ncnn34)c2)C1=O
InChIInChI=1S/C18H18ClFN6O/c1-18(2)17(27)25(7-6-23-18)11-5-3-4-10(8-11)14-13(20)12(19)15-16(21)22-9-24-26(14)15/h3-5,8-9,23H,6-7H2,1-2H3,(H2,21,22,24)
InChIKeyWCXMXMQAAAWPAX-UHFFFAOYSA-N
XLogP2.49
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
CID 145068535
4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363139
1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
CID 130362965
4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130363527
4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363269
4-[5-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyl-3-pyridinyl]-2,2,5-trimethylmorpholin-3-one
CID 130362830
4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
CID 137211086
4-acetyl-1-[3-[4-amino-5-[2-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 158688540
4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130362943
1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one
CID 117016441
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
CID 130362989
3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
CID 64961812

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363731) is 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is CC1(C)NCCN(c2cccc(-c3c(F)c(Cl)c4c(N)ncnn34)c2)C1=O.
What is the InChIKey of 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is WCXMXMQAAAWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c1-18(2)17(27)25(7-6-23-18)11-5-3-4-10(8-11)14-13(20)12(19)15-16(21)22-9-24-26(14)15/h3-5,8-9,23H,6-7H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 388.83 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).