N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide

C19H26F3N5O4 — CID 171557899

IUPACN-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
SMILESNC1CC2(C1)CC(NC(=O)C[C@H]1OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C19H26F3N5O4/c20-19(21,22)13-6-24-7-14(27-13)26-11-8-31-12(17(30)16(11)29)1-15(28)25-10-4-18(5-10)2-9(23)3-18/h6-7,9-12,16-17,29-30H,1-5,8,23H2,(H,25,28)(H,26,27)/t9?,10?,11-,12+,16+,17-,18?/m0/s1
InChIKeyLUZJGCHGRZRQKV-ZPDGPNCPSA-N
MW445.44 g/mol
LogP0.17
Rot. Bonds5

About N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide

N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide (PubChem CID 171557899) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
PubChem CID171557899
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC NameN-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
SMILESNC1CC2(C1)CC(NC(=O)C[C@H]1OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C19H26F3N5O4/c20-19(21,22)13-6-24-7-14(27-13)26-11-8-31-12(17(30)16(11)29)1-15(28)25-10-4-18(5-10)2-9(23)3-18/h6-7,9-12,16-17,29-30H,1-5,8,23H2,(H,25,28)(H,26,27)/t9?,10?,11-,12+,16+,17-,18?/m0/s1
InChIKeyLUZJGCHGRZRQKV-ZPDGPNCPSA-N
XLogP0.17
TPSA142.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide with MolForge

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]adamantane-1-carboxamide
CID 167221951
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221952
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 171557591
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid
CID 171558351
4-[[2-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-4-oxobutanoic acid
CID 179001045
2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221417
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167222176
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 170982638
tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate
CID 171400046
N-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]cyclohexyl]cyclopentanecarboxamide
CID 171556896
tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate
CID 171557454
N-(4-aminocyclohexyl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 171557971

Frequently Asked Questions

What is the IUPAC name of N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
The IUPAC name of N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide (CID 171557899) is N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide.
What is the SMILES notation for N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
The canonical SMILES for N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide is NC1CC2(C1)CC(NC(=O)C[C@H]1OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]1O)C2.
What is the InChIKey of N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
The InChIKey is LUZJGCHGRZRQKV-ZPDGPNCPSA-N. The full InChI is InChI=1S/C19H26F3N5O4/c20-19(21,22)13-6-24-7-14(27-13)26-11-8-31-12(17(30)16(11)29)1-15(28)25-10-4-18(5-10)2-9(23)3-18/h6-7,9-12,16-17,29-30H,1-5,8,23H2,(H,25,28)(H,26,27)/t9?,10?,11-,12+,16+,17-,18?/m0/s1.
What are the key properties of N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide?
N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide has a molecular weight of 445.44 g/mol, XLogP of 0.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminospiro[3.3]heptan-2-yl)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide is sourced from PubChem (CID 171557899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).