tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate

C26H40F2N6O5 — CID 156542927

IUPACtert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)C[C@H]1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H40F2N6O5/c1-15-19(12-33-13-26(27,28)11-16(33)9-10-30-23(35)39-24(2,3)4)37-21(20(15)38-25(5,6)36)17-7-8-18-22(29)31-14-32-34(17)18/h7-8,14-16,19-21,36H,9-13H2,1-6H3,(H,30,35)(H2,29,31,32)/t15-,16-,19-,20-,21+/m1/s1
InChIKeyRPFDCDINAQWCBN-VQDSBOJYSA-N
MW554.64 g/mol
LogP3.13
Rot. Bonds8

About tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate (PubChem CID 156542927) has the molecular formula C26H40F2N6O5 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
PubChem CID156542927
Molecular FormulaC26H40F2N6O5
Molecular Weight554.64 g/mol
Exact Mass554.30
IUPAC Nametert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)C[C@H]1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H40F2N6O5/c1-15-19(12-33-13-26(27,28)11-16(33)9-10-30-23(35)39-24(2,3)4)37-21(20(15)38-25(5,6)36)17-7-8-18-22(29)31-14-32-34(17)18/h7-8,14-16,19-21,36H,9-13H2,1-6H3,(H,30,35)(H2,29,31,32)/t15-,16-,19-,20-,21+/m1/s1
InChIKeyRPFDCDINAQWCBN-VQDSBOJYSA-N
XLogP3.13
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate (CID 156542927) is tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate is C[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)C[C@H]1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
The InChIKey is RPFDCDINAQWCBN-VQDSBOJYSA-N. The full InChI is InChI=1S/C26H40F2N6O5/c1-15-19(12-33-13-26(27,28)11-16(33)9-10-30-23(35)39-24(2,3)4)37-21(20(15)38-25(5,6)36)17-7-8-18-22(29)31-14-32-34(17)18/h7-8,14-16,19-21,36H,9-13H2,1-6H3,(H,30,35)(H2,29,31,32)/t15-,16-,19-,20-,21+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 554.64 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-1-[[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 156542927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).