7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H28F2N6O — CID 156542769

IUPAC7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)C[C@@H]1CC(F)(F)CCN1C[C@@H]1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C19H28F2N6O/c1-25(2)10-13-9-19(20,21)7-8-26(13)11-14-3-6-17(28-14)15-4-5-16-18(22)23-12-24-27(15)16/h4-5,12-14,17H,3,6-11H2,1-2H3,(H2,22,23,24)/t13-,14-,17+/m0/s1
InChIKeyRNHQKVPBFQIMOV-GRDNDAEWSA-N
MW394.47 g/mol
LogP2.19
Rot. Bonds5

About 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 156542769) has the molecular formula C19H28F2N6O and a molecular weight of 394.47 g/mol. Its IUPAC name is 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID156542769
Molecular FormulaC19H28F2N6O
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)C[C@@H]1CC(F)(F)CCN1C[C@@H]1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C19H28F2N6O/c1-25(2)10-13-9-19(20,21)7-8-26(13)11-14-3-6-17(28-14)15-4-5-16-18(22)23-12-24-27(15)16/h4-5,12-14,17H,3,6-11H2,1-2H3,(H2,22,23,24)/t13-,14-,17+/m0/s1
InChIKeyRNHQKVPBFQIMOV-GRDNDAEWSA-N
XLogP2.19
TPSA71.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate
CID 145365002
7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365083
7-[(2R,5S)-5-[(8-ethyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542917
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365080
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
7-[(5S)-5-(5-oxa-2,8-diazaspiro[3.5]nonan-8-ylmethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542934
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile;methanol
CID 169174252

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 156542769) is 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN(C)C[C@@H]1CC(F)(F)CCN1C[C@@H]1CC[C@H](c2ccc3c(N)ncnn23)O1.
What is the InChIKey of 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RNHQKVPBFQIMOV-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H28F2N6O/c1-25(2)10-13-9-19(20,21)7-8-26(13)11-14-3-6-17(28-14)15-4-5-16-18(22)23-12-24-27(15)16/h4-5,12-14,17H,3,6-11H2,1-2H3,(H2,22,23,24)/t13-,14-,17+/m0/s1.
What are the key properties of 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 394.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 156542769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).