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

C22H20FN3O — CID 44814425

IUPAC[1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESO=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN3O/c23-16-5-3-14(4-6-16)21(7-8-21)20(27)26-12-15-10-22(15,13-26)18-11-25-19-17(18)2-1-9-24-19/h1-6,9,11,15H,7-8,10,12-13H2,(H,24,25)
InChIKeyNVEWYSISVYQERO-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.53
Rot. Bonds3

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

[1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 44814425) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID44814425
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name[1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESO=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN3O/c23-16-5-3-14(4-6-16)21(7-8-21)20(27)26-12-15-10-22(15,13-26)18-11-25-19-17(18)2-1-9-24-19/h1-6,9,11,15H,7-8,10,12-13H2,(H,24,25)
InChIKeyNVEWYSISVYQERO-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 44814425) is [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is NVEWYSISVYQERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c23-16-5-3-14(4-6-16)21(7-8-21)20(27)26-12-15-10-22(15,13-26)18-11-25-19-17(18)2-1-9-24-19/h1-6,9,11,15H,7-8,10,12-13H2,(H,24,25).
What are the key properties of [1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[1-(4-fluorophenyl)cyclopropyl]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 361.42 g/mol, XLogP of 3.53, 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]-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 44814425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).