2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide

C22H22F2N4O — CID 146318347

IUPAC2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)C(C)C2[C@H]3CC(n4cnc5cc(F)c(F)cc54)C[C@@H]23)cn1
InChIInChI=1S/C22H22F2N4O/c1-11-3-4-13(9-25-11)27-22(29)12(2)21-15-5-14(6-16(15)21)28-10-26-19-7-17(23)18(24)8-20(19)28/h3-4,7-10,12,14-16,21H,5-6H2,1-2H3,(H,27,29)/t12?,14?,15-,16+,21?
InChIKeyYAPSYJYIQFEDJU-PYDDDJAGSA-N
MW396.44 g/mol
LogP4.49
Rot. Bonds4

About 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide

2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide (PubChem CID 146318347) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide
PubChem CID146318347
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)C(C)C2[C@H]3CC(n4cnc5cc(F)c(F)cc54)C[C@@H]23)cn1
InChIInChI=1S/C22H22F2N4O/c1-11-3-4-13(9-25-11)27-22(29)12(2)21-15-5-14(6-16(15)21)28-10-26-19-7-17(23)18(24)8-20(19)28/h3-4,7-10,12,14-16,21H,5-6H2,1-2H3,(H,27,29)/t12?,14?,15-,16+,21?
InChIKeyYAPSYJYIQFEDJU-PYDDDJAGSA-N
XLogP4.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide?
The IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide (CID 146318347) is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide is Cc1ccc(NC(=O)C(C)C2[C@H]3CC(n4cnc5cc(F)c(F)cc54)C[C@@H]23)cn1.
What is the InChIKey of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide?
The InChIKey is YAPSYJYIQFEDJU-PYDDDJAGSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-11-3-4-13(9-25-11)27-22(29)12(2)21-15-5-14(6-16(15)21)28-10-26-19-7-17(23)18(24)8-20(19)28/h3-4,7-10,12,14-16,21H,5-6H2,1-2H3,(H,27,29)/t12?,14?,15-,16+,21?.
What are the key properties of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide?
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide has a molecular weight of 396.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(6-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 146318347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).