2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide

C21H23F4N3O4 — CID 177272969

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
SMILESO=C(N[C@H]1COc2ccc(CC(F)F)cc2C1)c1cc2n(n1)CC(CCOCC(F)F)O2
InChIInChI=1S/C21H23F4N3O4/c22-18(23)6-12-1-2-17-13(5-12)7-14(10-31-17)26-21(29)16-8-20-28(27-16)9-15(32-20)3-4-30-11-19(24)25/h1-2,5,8,14-15,18-19H,3-4,6-7,9-11H2,(H,26,29)/t14-,15?/m1/s1
InChIKeyQRIUOIZMQKEBCL-GICMACPYSA-N
MW457.42 g/mol
LogP2.86
Rot. Bonds9

About 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide

2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide (PubChem CID 177272969) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
PubChem CID177272969
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
SMILESO=C(N[C@H]1COc2ccc(CC(F)F)cc2C1)c1cc2n(n1)CC(CCOCC(F)F)O2
InChIInChI=1S/C21H23F4N3O4/c22-18(23)6-12-1-2-17-13(5-12)7-14(10-31-17)26-21(29)16-8-20-28(27-16)9-15(32-20)3-4-30-11-19(24)25/h1-2,5,8,14-15,18-19H,3-4,6-7,9-11H2,(H,26,29)/t14-,15?/m1/s1
InChIKeyQRIUOIZMQKEBCL-GICMACPYSA-N
XLogP2.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide (CID 177272969) is 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide is O=C(N[C@H]1COc2ccc(CC(F)F)cc2C1)c1cc2n(n1)CC(CCOCC(F)F)O2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
The InChIKey is QRIUOIZMQKEBCL-GICMACPYSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c22-18(23)6-12-1-2-17-13(5-12)7-14(10-31-17)26-21(29)16-8-20-28(27-16)9-15(32-20)3-4-30-11-19(24)25/h1-2,5,8,14-15,18-19H,3-4,6-7,9-11H2,(H,26,29)/t14-,15?/m1/s1.
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide?
2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-N-[(3R)-6-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 177272969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).