[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

C20H18F3N5O2 — CID 155686610

IUPAC[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESO=C(c1cc2c(NCc3cccc(C(F)F)c3F)ncnn2c1)N1CC2(COC2)C1
InChIInChI=1S/C20H18F3N5O2/c21-16-12(2-1-3-14(16)17(22)23)5-24-18-15-4-13(6-28(15)26-11-25-18)19(29)27-7-20(8-27)9-30-10-20/h1-4,6,11,17H,5,7-10H2,(H,24,25,26)
InChIKeyRSZUTVCBOJEBLC-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.89
Rot. Bonds5

About [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (PubChem CID 155686610) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
PubChem CID155686610
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESO=C(c1cc2c(NCc3cccc(C(F)F)c3F)ncnn2c1)N1CC2(COC2)C1
InChIInChI=1S/C20H18F3N5O2/c21-16-12(2-1-3-14(16)17(22)23)5-24-18-15-4-13(6-28(15)26-11-25-18)19(29)27-7-20(8-27)9-30-10-20/h1-4,6,11,17H,5,7-10H2,(H,24,25,26)
InChIKeyRSZUTVCBOJEBLC-UHFFFAOYSA-N
XLogP2.89
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone with MolForge

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Related Compounds

[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 155686525
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
CID 155687449
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162475447
4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one
CID 165401597
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
2-oxa-6-azaspiro[3.3]heptan-6-yl(phenyl)methanone
CID 170975673
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
CID 166476182
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
CID 155686977

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The IUPAC name of [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (CID 155686610) is [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is O=C(c1cc2c(NCc3cccc(C(F)F)c3F)ncnn2c1)N1CC2(COC2)C1.
What is the InChIKey of [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The InChIKey is RSZUTVCBOJEBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-16-12(2-1-3-14(16)17(22)23)5-24-18-15-4-13(6-28(15)26-11-25-18)19(29)27-7-20(8-27)9-30-10-20/h1-4,6,11,17H,5,7-10H2,(H,24,25,26).
What are the key properties of [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone has a molecular weight of 417.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 155686610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).