N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

C19H23F4N3O3 — CID 140561122

IUPACN-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESO=C(N[C@@H]1CCOc2cc(F)ccc21)C1CN2CC(OCC(F)(F)F)CC2CN1
InChIInChI=1S/C19H23F4N3O3/c20-11-1-2-14-15(3-4-28-17(14)5-11)25-18(27)16-9-26-8-13(6-12(26)7-24-16)29-10-19(21,22)23/h1-2,5,12-13,15-16,24H,3-4,6-10H2,(H,25,27)/t12?,13?,15-,16?/m1/s1
InChIKeyRWTOZAZDMGPFTL-MKUJRZGVSA-N
MW417.40 g/mol
LogP1.76
Rot. Bonds4

About N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 140561122) has the molecular formula C19H23F4N3O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID140561122
Molecular FormulaC19H23F4N3O3
Molecular Weight417.40 g/mol
Exact Mass417.17
IUPAC NameN-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESO=C(N[C@@H]1CCOc2cc(F)ccc21)C1CN2CC(OCC(F)(F)F)CC2CN1
InChIInChI=1S/C19H23F4N3O3/c20-11-1-2-14-15(3-4-28-17(14)5-11)25-18(27)16-9-26-8-13(6-12(26)7-24-16)29-10-19(21,22)23/h1-2,5,12-13,15-16,24H,3-4,6-10H2,(H,25,27)/t12?,13?,15-,16?/m1/s1
InChIKeyRWTOZAZDMGPFTL-MKUJRZGVSA-N
XLogP1.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide (CID 140561122) is N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide is O=C(N[C@@H]1CCOc2cc(F)ccc21)C1CN2CC(OCC(F)(F)F)CC2CN1.
What is the InChIKey of N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is RWTOZAZDMGPFTL-MKUJRZGVSA-N. The full InChI is InChI=1S/C19H23F4N3O3/c20-11-1-2-14-15(3-4-28-17(14)5-11)25-18(27)16-9-26-8-13(6-12(26)7-24-16)29-10-19(21,22)23/h1-2,5,12-13,15-16,24H,3-4,6-10H2,(H,25,27)/t12?,13?,15-,16?/m1/s1.
What are the key properties of N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 417.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 140561122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).