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

C21H20F5N5O — CID 146318369

IUPAC2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)nn1C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C21H20F5N5O/c1-9(20(32)28-18-7-17(21(24,25)26)29-30(18)2)19-11-3-10(4-12(11)19)31-8-27-15-5-13(22)14(23)6-16(15)31/h5-12,19H,3-4H2,1-2H3,(H,28,32)/t9?,10?,11-,12+,19?
InChIKeyGNIXRFFKTIPGPY-NROZPGICSA-N
MW453.42 g/mol
LogP4.54
Rot. Bonds4

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

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide (PubChem CID 146318369) has the molecular formula C21H20F5N5O and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide
PubChem CID146318369
Molecular FormulaC21H20F5N5O
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)nn1C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C21H20F5N5O/c1-9(20(32)28-18-7-17(21(24,25)26)29-30(18)2)19-11-3-10(4-12(11)19)31-8-27-15-5-13(22)14(23)6-16(15)31/h5-12,19H,3-4H2,1-2H3,(H,28,32)/t9?,10?,11-,12+,19?
InChIKeyGNIXRFFKTIPGPY-NROZPGICSA-N
XLogP4.54
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide?
The IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide (CID 146318369) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)nn1C)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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide?
The InChIKey is GNIXRFFKTIPGPY-NROZPGICSA-N. The full InChI is InChI=1S/C21H20F5N5O/c1-9(20(32)28-18-7-17(21(24,25)26)29-30(18)2)19-11-3-10(4-12(11)19)31-8-27-15-5-13(22)14(23)6-16(15)31/h5-12,19H,3-4H2,1-2H3,(H,28,32)/t9?,10?,11-,12+,19?.
What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide?
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide has a molecular weight of 453.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]propanamide is sourced from PubChem (CID 146318369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).