[2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C36H38F2N8O5S — CID 156550709

IUPAC[2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(O)OC(C)N1C=CN(CC(O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)N=C1
InChIInChI=1S/C36H38F2N8O5S/c1-23(34-43-31(20-52-34)26-9-7-25(17-39)8-10-26)36(49,29-16-28(37)11-12-30(29)38)21-46-15-14-45(22-42-46)24(2)51-35(48)44(4)33-27(6-5-13-41-33)19-50-32(47)18-40-3/h5-16,20,22-24,35,40,48-49H,18-19,21H2,1-4H3/t23-,24?,35?,36?/m0/s1
InChIKeySIZIEWURFNSSKS-PBJAFRTPSA-N
MW732.81 g/mol
LogP4.42
Rot. Bonds15

About [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 156550709) has the molecular formula C36H38F2N8O5S and a molecular weight of 732.81 g/mol. Its IUPAC name is [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID156550709
Molecular FormulaC36H38F2N8O5S
Molecular Weight732.81 g/mol
Exact Mass732.27
IUPAC Name[2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(O)OC(C)N1C=CN(CC(O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)N=C1
InChIInChI=1S/C36H38F2N8O5S/c1-23(34-43-31(20-52-34)26-9-7-25(17-39)8-10-26)36(49,29-16-28(37)11-12-30(29)38)21-46-15-14-45(22-42-46)24(2)51-35(48)44(4)33-27(6-5-13-41-33)19-50-32(47)18-40-3/h5-16,20,22-24,35,40,48-49H,18-19,21H2,1-4H3/t23-,24?,35?,36?/m0/s1
InChIKeySIZIEWURFNSSKS-PBJAFRTPSA-N
XLogP4.42
TPSA159.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 156550709) is [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(O)OC(C)N1C=CN(CC(O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)N=C1.
What is the InChIKey of [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is SIZIEWURFNSSKS-PBJAFRTPSA-N. The full InChI is InChI=1S/C36H38F2N8O5S/c1-23(34-43-31(20-52-34)26-9-7-25(17-39)8-10-26)36(49,29-16-28(37)11-12-30(29)38)21-46-15-14-45(22-42-46)24(2)51-35(48)44(4)33-27(6-5-13-41-33)19-50-32(47)18-40-3/h5-16,20,22-24,35,40,48-49H,18-19,21H2,1-4H3/t23-,24?,35?,36?/m0/s1.
What are the key properties of [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 732.81 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[1-[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazin-4-yl]ethoxy-hydroxymethyl]-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 156550709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).