N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide

C23H22F5N3O5 — CID 90354271

IUPACN-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cc2oc(-c3ccc(OC[C@H]4CC4(F)F)cc3OCC(F)(F)F)nc2cn1
InChIInChI=1S/C23H22F5N3O5/c1-12(30-13(2)32)9-34-20-6-19-17(8-29-20)31-21(36-19)16-4-3-15(33-10-14-7-22(14,24)25)5-18(16)35-11-23(26,27)28/h3-6,8,12,14H,7,9-11H2,1-2H3,(H,30,32)/t12-,14+/m0/s1
InChIKeyWHVDQSBIKABCAB-GXTWGEPZSA-N
MW515.44 g/mol
LogP4.77
Rot. Bonds10

About N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide

N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide (PubChem CID 90354271) has the molecular formula C23H22F5N3O5 and a molecular weight of 515.44 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
PubChem CID90354271
Molecular FormulaC23H22F5N3O5
Molecular Weight515.44 g/mol
Exact Mass515.15
IUPAC NameN-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cc2oc(-c3ccc(OC[C@H]4CC4(F)F)cc3OCC(F)(F)F)nc2cn1
InChIInChI=1S/C23H22F5N3O5/c1-12(30-13(2)32)9-34-20-6-19-17(8-29-20)31-21(36-19)16-4-3-15(33-10-14-7-22(14,24)25)5-18(16)35-11-23(26,27)28/h3-6,8,12,14H,7,9-11H2,1-2H3,(H,30,32)/t12-,14+/m0/s1
InChIKeyWHVDQSBIKABCAB-GXTWGEPZSA-N
XLogP4.77
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide with MolForge

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Related Compounds

N-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472810
N-[1-[2-[5-[3-(cyclopropylmethoxy)phenoxy]-2-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472593
1-(1-(2-(6-(3-(Cyclopropylmethoxy)phenoxy)pyridin-3-yl)benzo[d]oxazol-6-yl)ethyl)urea
CID 130472655
1-[1-[2-[6-[3-(Cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea
CID 130472676
3-[1-[2-[6-[3-(Cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea
CID 130472825
6-[2-[4-Propan-2-yloxy-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
CID 70692235
2-[2-[(3-Fluorophenyl)methoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137646348
US10150728, Example I-031
CID 122497295
US10150728, Example I-043
CID 122497440
3-(2-ethoxybenzamido)-N-(2-fluorophenyl)furo[3,2-b]pyridine-2-carboxamide
CID 16940311
2-[2-[(4-Methoxyphenyl)methoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137633025
2-[2-[(2-Fluorophenyl)methoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137634391

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide (CID 90354271) is N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1cc2oc(-c3ccc(OC[C@H]4CC4(F)F)cc3OCC(F)(F)F)nc2cn1.
What is the InChIKey of N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
The InChIKey is WHVDQSBIKABCAB-GXTWGEPZSA-N. The full InChI is InChI=1S/C23H22F5N3O5/c1-12(30-13(2)32)9-34-20-6-19-17(8-29-20)31-21(36-19)16-4-3-15(33-10-14-7-22(14,24)25)5-18(16)35-11-23(26,27)28/h3-6,8,12,14H,7,9-11H2,1-2H3,(H,30,32)/t12-,14+/m0/s1.
What are the key properties of N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide has a molecular weight of 515.44 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-[4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 90354271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).