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-difluoropiperidin-2-yl]ethyl]carbamate

C27H42F2N6O5 — CID 130418632

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-difluoropiperidin-2-yl]ethyl]carbamate
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CCC(F)(F)C[C@H]1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H42F2N6O5/c1-16-20(14-34-12-10-27(28,29)13-17(34)9-11-31-24(36)40-25(2,3)4)38-22(21(16)39-26(5,6)37)18-7-8-19-23(30)32-15-33-35(18)19/h7-8,15-17,20-22,37H,9-14H2,1-6H3,(H,31,36)(H2,30,32,33)/t16-,17-,20-,21-,22+/m1/s1
InChIKeyINTAGYCQBCAEAC-QFOSDGOKSA-N
MW568.67 g/mol
LogP3.52
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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate (PubChem CID 130418632) has the molecular formula C27H42F2N6O5 and a molecular weight of 568.67 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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate
PubChem CID130418632
Molecular FormulaC27H42F2N6O5
Molecular Weight568.67 g/mol
Exact Mass568.32
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-difluoropiperidin-2-yl]ethyl]carbamate
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CCC(F)(F)C[C@H]1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H42F2N6O5/c1-16-20(14-34-12-10-27(28,29)13-17(34)9-11-31-24(36)40-25(2,3)4)38-22(21(16)39-26(5,6)37)18-7-8-19-23(30)32-15-33-35(18)19/h7-8,15-17,20-22,37H,9-14H2,1-6H3,(H,31,36)(H2,30,32,33)/t16-,17-,20-,21-,22+/m1/s1
InChIKeyINTAGYCQBCAEAC-QFOSDGOKSA-N
XLogP3.52
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.52
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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate (CID 130418632) 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-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate is C[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CCC(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-difluoropiperidin-2-yl]ethyl]carbamate?
The InChIKey is INTAGYCQBCAEAC-QFOSDGOKSA-N. The full InChI is InChI=1S/C27H42F2N6O5/c1-16-20(14-34-12-10-27(28,29)13-17(34)9-11-31-24(36)40-25(2,3)4)38-22(21(16)39-26(5,6)37)18-7-8-19-23(30)32-15-33-35(18)19/h7-8,15-17,20-22,37H,9-14H2,1-6H3,(H,31,36)(H2,30,32,33)/t16-,17-,20-,21-,22+/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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate has a molecular weight of 568.67 g/mol, XLogP of 3.52, 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-difluoropiperidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 130418632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).