[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine

C21H30F2N4O — CID 90127937

IUPAC[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine
SMILESCC(C)N1CCCC2=C1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NN)C1)C2
InChIInChI=1S/C21H30F2N4O/c1-13(2)27-7-3-4-14-10-26(11-20(14)27)16-9-19(25-24)21(28-12-16)17-8-15(22)5-6-18(17)23/h5-6,8,13,16,19,21,25H,3-4,7,9-12,24H2,1-2H3/t16-,19+,21-/m1/s1
InChIKeyXTUYQYUIIGPLTI-LKUPVBHCSA-N
MW392.49 g/mol
LogP2.70
Rot. Bonds4

About [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine

[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine (PubChem CID 90127937) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine
PubChem CID90127937
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine
SMILESCC(C)N1CCCC2=C1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NN)C1)C2
InChIInChI=1S/C21H30F2N4O/c1-13(2)27-7-3-4-14-10-26(11-20(14)27)16-9-19(25-24)21(28-12-16)17-8-15(22)5-6-18(17)23/h5-6,8,13,16,19,21,25H,3-4,7,9-12,24H2,1-2H3/t16-,19+,21-/m1/s1
InChIKeyXTUYQYUIIGPLTI-LKUPVBHCSA-N
XLogP2.70
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802
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
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylpropan-1-one
CID 118351344
cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 123562239
(2R)-2-(2,5-difluorophenyl)-N-methyl-5-(6-propan-2-ylsulfanyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine
CID 144608153
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 90127715
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
CID 118614049
2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
CID 123741205
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 118340964
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
CID 118613952

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine?
The IUPAC name of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine (CID 90127937) is [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine.
What is the SMILES notation for [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine?
The canonical SMILES for [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine is CC(C)N1CCCC2=C1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NN)C1)C2.
What is the InChIKey of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine?
The InChIKey is XTUYQYUIIGPLTI-LKUPVBHCSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-13(2)27-7-3-4-14-10-26(11-20(14)27)16-9-19(25-24)21(28-12-16)17-8-15(22)5-6-18(17)23/h5-6,8,13,16,19,21,25H,3-4,7,9-12,24H2,1-2H3/t16-,19+,21-/m1/s1.
What are the key properties of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine?
[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine has a molecular weight of 392.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-yl]hydrazine is sourced from PubChem (CID 90127937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).