[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

C22H22ClF3N6O — CID 155686525

IUPAC[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
SMILESC[C@@H](Nc1nc(Cl)nn2cc(C(=O)N3CC4(CN(C)C4)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22ClF3N6O/c1-12(14-4-3-5-15(17(14)24)18(25)26)27-19-16-6-13(7-32(16)29-21(23)28-19)20(33)31-10-22(11-31)8-30(2)9-22/h3-7,12,18H,8-11H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyVVCWDMSIUHPKGD-GFCCVEGCSA-N
MW478.91 g/mol
LogP4.02
Rot. Bonds5

About [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

[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 (PubChem CID 155686525) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155686525
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name[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
SMILESC[C@@H](Nc1nc(Cl)nn2cc(C(=O)N3CC4(CN(C)C4)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22ClF3N6O/c1-12(14-4-3-5-15(17(14)24)18(25)26)27-19-16-6-13(7-32(16)29-21(23)28-19)20(33)31-10-22(11-31)8-30(2)9-22/h3-7,12,18H,8-11H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyVVCWDMSIUHPKGD-GFCCVEGCSA-N
XLogP4.02
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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
1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
CID 162762972
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one
CID 162763259
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one
CID 155687210
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 155687958
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one
CID 155687173
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[(8S)-8-iodoazocan-4-yl]propan-1-one
CID 155688156
[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
6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223856
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H](Nc1nc(Cl)nn2cc(C(=O)N3CC4(CN(C)C4)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of [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?
The InChIKey is VVCWDMSIUHPKGD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c1-12(14-4-3-5-15(17(14)24)18(25)26)27-19-16-6-13(7-32(16)29-21(23)28-19)20(33)31-10-22(11-31)8-30(2)9-22/h3-7,12,18H,8-11H2,1-2H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 478.91 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155686525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).