1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one

C22H29F2N3O2 — CID 90127834

IUPAC1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2=C(C1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C22H29F2N3O2/c1-13(2)22(28)26-6-5-14-9-27(11-15(14)10-26)17-8-20(25)21(29-12-17)18-7-16(23)3-4-19(18)24/h3-4,7,13,17,20-21H,5-6,8-12,25H2,1-2H3/t17-,20+,21-/m1/s1
InChIKeyCEQHQJSHKUZEKI-JRGCBEDISA-N
MW405.49 g/mol
LogP2.62
Rot. Bonds3

About 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one

1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one (PubChem CID 90127834) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
PubChem CID90127834
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2=C(C1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C22H29F2N3O2/c1-13(2)22(28)26-6-5-14-9-27(11-15(14)10-26)17-8-20(25)21(29-12-17)18-7-16(23)3-4-19(18)24/h3-4,7,13,17,20-21H,5-6,8-12,25H2,1-2H3/t17-,20+,21-/m1/s1
InChIKeyCEQHQJSHKUZEKI-JRGCBEDISA-N
XLogP2.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one (CID 90127834) is 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2=C(C1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
The InChIKey is CEQHQJSHKUZEKI-JRGCBEDISA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-13(2)22(28)26-6-5-14-9-27(11-15(14)10-26)17-8-20(25)21(29-12-17)18-7-16(23)3-4-19(18)24/h3-4,7,13,17,20-21H,5-6,8-12,25H2,1-2H3/t17-,20+,21-/m1/s1.
What are the key properties of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one?
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one has a molecular weight of 405.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90127834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).