[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone

C22H20FN3O — CID 46181099

IUPAC[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
SMILESO=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN3O/c23-15-5-3-14(4-6-15)21(7-8-21)20(27)26-11-9-22(12-18(22)26)17-13-25-19-16(17)2-1-10-24-19/h1-6,10,13,18H,7-9,11-12H2,(H,24,25)
InChIKeyVVJOKHURAIJLBE-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.68
Rot. Bonds3

About [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone

[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone (PubChem CID 46181099) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
PubChem CID46181099
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
SMILESO=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN3O/c23-15-5-3-14(4-6-15)21(7-8-21)20(27)26-11-9-22(12-18(22)26)17-13-25-19-16(17)2-1-10-24-19/h1-6,10,13,18H,7-9,11-12H2,(H,24,25)
InChIKeyVVJOKHURAIJLBE-UHFFFAOYSA-N
XLogP3.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone (CID 46181099) is [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone is O=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
The InChIKey is VVJOKHURAIJLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c23-15-5-3-14(4-6-15)21(7-8-21)20(27)26-11-9-22(12-18(22)26)17-13-25-19-16(17)2-1-10-24-19/h1-6,10,13,18H,7-9,11-12H2,(H,24,25).
What are the key properties of [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
[1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone has a molecular weight of 361.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)cyclopropyl]-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone is sourced from PubChem (CID 46181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).