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

C19H20ClFN6O2 — CID 130362830

IUPAC4-[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
SMILESCc1ncc(-c2c(F)c(Cl)c3c(N)ncnn23)cc1N1C(=O)C(C)(C)OCC1C
InChIInChI=1S/C19H20ClFN6O2/c1-9-7-29-19(3,4)18(28)26(9)12-5-11(6-23-10(12)2)15-14(21)13(20)16-17(22)24-8-25-27(15)16/h5-6,8-9H,7H2,1-4H3,(H2,22,24,25)
InChIKeyWLMJGRYZVAMLRF-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.00
Rot. Bonds2

About 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

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 (PubChem CID 130362830) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID130362830
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name4-[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
SMILESCc1ncc(-c2c(F)c(Cl)c3c(N)ncnn23)cc1N1C(=O)C(C)(C)OCC1C
InChIInChI=1S/C19H20ClFN6O2/c1-9-7-29-19(3,4)18(28)26(9)12-5-11(6-23-10(12)2)15-14(21)13(20)16-17(22)24-8-25-27(15)16/h5-6,8-9H,7H2,1-4H3,(H2,22,24,25)
InChIKeyWLMJGRYZVAMLRF-UHFFFAOYSA-N
XLogP3.00
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
CID 130363303
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
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363309
2-(4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
CID 130363105
4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363139
(5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one
CID 139394875
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130362852
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363109
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one
CID 145068358
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
1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 130363252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2c(F)c(Cl)c3c(N)ncnn23)cc1N1C(=O)C(C)(C)OCC1C.
What is the InChIKey of 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?
The InChIKey is WLMJGRYZVAMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-9-7-29-19(3,4)18(28)26(9)12-5-11(6-23-10(12)2)15-14(21)13(20)16-17(22)24-8-25-27(15)16/h5-6,8-9H,7H2,1-4H3,(H2,22,24,25).
What are the key properties of 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?
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 has a molecular weight of 418.86 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130362830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).