N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide

C18H17F3N4O4 — CID 122497440

IUPACN-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cnc(Oc2ccc3nc(C(C)(F)F)oc3c2F)cn1
InChIInChI=1S/C18H17F3N4O4/c1-9(24-10(2)26)8-27-13-6-23-14(7-22-13)28-12-5-4-11-16(15(12)19)29-17(25-11)18(3,20)21/h4-7,9H,8H2,1-3H3,(H,24,26)/t9-/m0/s1
InChIKeyZEVYABZGNXOQCL-VIFPVBQESA-N
MW410.35 g/mol
LogP3.56
Rot. Bonds7

About N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide

N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (PubChem CID 122497440) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
PubChem CID122497440
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC NameN-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cnc(Oc2ccc3nc(C(C)(F)F)oc3c2F)cn1
InChIInChI=1S/C18H17F3N4O4/c1-9(24-10(2)26)8-27-13-6-23-14(7-22-13)28-12-5-4-11-16(15(12)19)29-17(25-11)18(3,20)21/h4-7,9H,8H2,1-3H3,(H,24,26)/t9-/m0/s1
InChIKeyZEVYABZGNXOQCL-VIFPVBQESA-N
XLogP3.56
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

5-ethyl-3-[(4-methoxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454414
6-Methoxy-2-(2-((pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]oxazole hydrochloride
CID 66797481
US10150728, Example I-031
CID 122497295
US10150728, Example I-062
CID 122497472
US20230295140, Example 69
CID 146453829
US20230295140, Example 38
CID 146453833
US20230295140, Example 26
CID 146453863
US20230295140, Example 29
CID 146453946
US20230295140, Example 2
CID 146453956
US20230295140, Example 55
CID 146453993
US20230295140, Example 16
CID 146454014
US20230295140, Example 83
CID 146454016

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (CID 122497440) is N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1cnc(Oc2ccc3nc(C(C)(F)F)oc3c2F)cn1.
What is the InChIKey of N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The InChIKey is ZEVYABZGNXOQCL-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17F3N4O4/c1-9(24-10(2)26)8-27-13-6-23-14(7-22-13)28-12-5-4-11-16(15(12)19)29-17(25-11)18(3,20)21/h4-7,9H,8H2,1-3H3,(H,24,26)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide has a molecular weight of 410.35 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzoxazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).