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

C20H18BrF2N5O — CID 146318355

IUPACN-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
SMILESCC(C(=O)Nc1cnc(Br)cn1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C20H18BrF2N5O/c1-9(20(29)27-18-7-24-17(21)6-25-18)19-11-2-10(3-12(11)19)28-8-26-15-4-13(22)14(23)5-16(15)28/h4-12,19H,2-3H2,1H3,(H,25,27,29)/t9?,10?,11-,12+,19?
InChIKeySMNIZLBXAVDRIQ-NROZPGICSA-N
MW462.30 g/mol
LogP4.34
Rot. Bonds4

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

N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide (PubChem CID 146318355) has the molecular formula C20H18BrF2N5O and a molecular weight of 462.30 g/mol. Its IUPAC name is N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide.

Molecular Properties

Compound NameN-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
PubChem CID146318355
Molecular FormulaC20H18BrF2N5O
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC NameN-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
SMILESCC(C(=O)Nc1cnc(Br)cn1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C20H18BrF2N5O/c1-9(20(29)27-18-7-24-17(21)6-25-18)19-11-2-10(3-12(11)19)28-8-26-15-4-13(22)14(23)5-16(15)28/h4-12,19H,2-3H2,1H3,(H,25,27,29)/t9?,10?,11-,12+,19?
InChIKeySMNIZLBXAVDRIQ-NROZPGICSA-N
XLogP4.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
The IUPAC name of N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide (CID 146318355) is N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide.
What is the SMILES notation for N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
The canonical SMILES for N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide is CC(C(=O)Nc1cnc(Br)cn1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
The InChIKey is SMNIZLBXAVDRIQ-NROZPGICSA-N. The full InChI is InChI=1S/C20H18BrF2N5O/c1-9(20(29)27-18-7-24-17(21)6-25-18)19-11-2-10(3-12(11)19)28-8-26-15-4-13(22)14(23)5-16(15)28/h4-12,19H,2-3H2,1H3,(H,25,27,29)/t9?,10?,11-,12+,19?.
What are the key properties of N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide has a molecular weight of 462.30 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyrazin-2-yl)-2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide is sourced from PubChem (CID 146318355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).