[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone

C21H25F2N3O2 — CID 90101885

IUPAC[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone
SMILESN[C@H]1C[C@@H](N2CCC3=C2C(C(=O)C2CC2)CN3)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H25F2N3O2/c22-12-3-4-16(23)14(7-12)21-17(24)8-13(10-28-21)26-6-5-18-19(26)15(9-25-18)20(27)11-1-2-11/h3-4,7,11,13,15,17,21,25H,1-2,5-6,8-10,24H2/t13-,15?,17+,21-/m1/s1
InChIKeyKKYKQXWBOTYVTM-QCZYLFBQSA-N
MW389.45 g/mol
LogP2.24
Rot. Bonds4

About [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone

[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone (PubChem CID 90101885) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone
PubChem CID90101885
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone
SMILESN[C@H]1C[C@@H](N2CCC3=C2C(C(=O)C2CC2)CN3)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H25F2N3O2/c22-12-3-4-16(23)14(7-12)21-17(24)8-13(10-28-21)26-6-5-18-19(26)15(9-25-18)20(27)11-1-2-11/h3-4,7,11,13,15,17,21,25H,1-2,5-6,8-10,24H2/t13-,15?,17+,21-/m1/s1
InChIKeyKKYKQXWBOTYVTM-QCZYLFBQSA-N
XLogP2.24
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone?
The IUPAC name of [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone (CID 90101885) is [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone is N[C@H]1C[C@@H](N2CCC3=C2C(C(=O)C2CC2)CN3)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone?
The InChIKey is KKYKQXWBOTYVTM-QCZYLFBQSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c22-12-3-4-16(23)14(7-12)21-17(24)8-13(10-28-21)26-6-5-18-19(26)15(9-25-18)20(27)11-1-2-11/h3-4,7,11,13,15,17,21,25H,1-2,5-6,8-10,24H2/t13-,15?,17+,21-/m1/s1.
What are the key properties of [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone?
[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone has a molecular weight of 389.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone is sourced from PubChem (CID 90101885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).