N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide

C22H23F2N3O5 — CID 86731418

IUPACN-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cc2oc(-c3ccc(OCC4CC4)cc3OC(F)F)nc2cn1
InChIInChI=1S/C22H23F2N3O5/c1-12(26-13(2)28)10-30-20-8-19-17(9-25-20)27-21(31-19)16-6-5-15(29-11-14-3-4-14)7-18(16)32-22(23)24/h5-9,12,14,22H,3-4,10-11H2,1-2H3,(H,26,28)/t12-/m0/s1
InChIKeyVNHIRJVUNHCPSS-LBPRGKRZSA-N
MW447.44 g/mol
LogP4.18
Rot. Bonds10

About N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide

N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide (PubChem CID 86731418) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
PubChem CID86731418
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC NameN-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cc2oc(-c3ccc(OCC4CC4)cc3OC(F)F)nc2cn1
InChIInChI=1S/C22H23F2N3O5/c1-12(26-13(2)28)10-30-20-8-19-17(9-25-20)27-21(31-19)16-6-5-15(29-11-14-3-4-14)7-18(16)32-22(23)24/h5-9,12,14,22H,3-4,10-11H2,1-2H3,(H,26,28)/t12-/m0/s1
InChIKeyVNHIRJVUNHCPSS-LBPRGKRZSA-N
XLogP4.18
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide (CID 86731418) is N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)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-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1cc2oc(-c3ccc(OCC4CC4)cc3OC(F)F)nc2cn1.
What is the InChIKey of N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
The InChIKey is VNHIRJVUNHCPSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-12(26-13(2)28)10-30-20-8-19-17(9-25-20)27-21(31-19)16-6-5-15(29-11-14-3-4-14)7-18(16)32-22(23)24/h5-9,12,14,22H,3-4,10-11H2,1-2H3,(H,26,28)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide?
N-[(2S)-1-[[2-[4-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide has a molecular weight of 447.44 g/mol, XLogP of 4.18, 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-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 86731418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).