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Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

C22H25F2N5O3 — CID 118614053

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc(C#N)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H25F2N5O3/c1-22(2,3)32-21(30)28-16-7-13(29-9-17-18(10-29)27-19(8-25)26-17)11-31-20(16)14-6-12(23)4-5-15(14)24/h4-6,13,16,20H,7,9-11H2,1-3H3,(H,26,27)(H,28,30)/t13-,16+,20-/m1/s1
InChIKeyVGEKBEOYEMKJRH-JOTOCRJQSA-N
MW445.47 g/mol
LogP3.30
Rot. Bonds3

About Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (PubChem CID 118614053) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
PubChem CID118614053
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Nametert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc(C#N)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H25F2N5O3/c1-22(2,3)32-21(30)28-16-7-13(29-9-17-18(10-29)27-19(8-25)26-17)11-31-20(16)14-6-12(23)4-5-15(14)24/h4-6,13,16,20H,7,9-11H2,1-3H3,(H,26,27)(H,28,30)/t13-,16+,20-/m1/s1
InChIKeyVGEKBEOYEMKJRH-JOTOCRJQSA-N
XLogP3.30
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (CID 118614053) is tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc(C#N)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The InChIKey is VGEKBEOYEMKJRH-JOTOCRJQSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-22(2,3)32-21(30)28-16-7-13(29-9-17-18(10-29)27-19(8-25)26-17)11-31-20(16)14-6-12(23)4-5-15(14)24/h4-6,13,16,20H,7,9-11H2,1-3H3,(H,26,27)(H,28,30)/t13-,16+,20-/m1/s1.
What are the key properties of Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate has a molecular weight of 445.47 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(2R,3S,5R)-5-(2-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is sourced from PubChem (CID 118614053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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