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

C21H19F3N4O — CID 146318335

IUPAC2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cn1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C21H19F3N4O/c1-10(21(29)27-19-3-2-11(22)8-25-19)20-13-4-12(5-14(13)20)28-9-26-17-6-15(23)16(24)7-18(17)28/h2-3,6-10,12-14,20H,4-5H2,1H3,(H,25,27,29)/t10?,12?,13-,14+,20?
InChIKeyNYIWOQRVQJTGEK-OUBHHAMISA-N
MW400.40 g/mol
LogP4.32
Rot. Bonds4

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

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide (PubChem CID 146318335) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide
PubChem CID146318335
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cn1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C21H19F3N4O/c1-10(21(29)27-19-3-2-11(22)8-25-19)20-13-4-12(5-14(13)20)28-9-26-17-6-15(23)16(24)7-18(17)28/h2-3,6-10,12-14,20H,4-5H2,1H3,(H,25,27,29)/t10?,12?,13-,14+,20?
InChIKeyNYIWOQRVQJTGEK-OUBHHAMISA-N
XLogP4.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide?
The IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide (CID 146318335) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide is CC(C(=O)Nc1ccc(F)cn1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide?
The InChIKey is NYIWOQRVQJTGEK-OUBHHAMISA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-10(21(29)27-19-3-2-11(22)8-25-19)20-13-4-12(5-14(13)20)28-9-26-17-6-15(23)16(24)7-18(17)28/h2-3,6-10,12-14,20H,4-5H2,1H3,(H,25,27,29)/t10?,12?,13-,14+,20?.
What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide?
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide has a molecular weight of 400.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(5-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 146318335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).