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

C23H25F2N5O — CID 146318387

IUPACN-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
SMILESCC(C(=O)Nc1cc(C2CC2)nn1C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C23H25F2N5O/c1-11(23(31)27-21-9-18(12-3-4-12)28-29(21)2)22-14-5-13(6-15(14)22)30-10-26-19-7-16(24)17(25)8-20(19)30/h7-15,22H,3-6H2,1-2H3,(H,27,31)/t11?,13?,14-,15+,22?
InChIKeySXJDMIMMYGBVIZ-IWLHEPJXSA-N
MW425.48 g/mol
LogP4.40
Rot. Bonds5

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

N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide (PubChem CID 146318387) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
PubChem CID146318387
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC NameN-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
SMILESCC(C(=O)Nc1cc(C2CC2)nn1C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C23H25F2N5O/c1-11(23(31)27-21-9-18(12-3-4-12)28-29(21)2)22-14-5-13(6-15(14)22)30-10-26-19-7-16(24)17(25)8-20(19)30/h7-15,22H,3-6H2,1-2H3,(H,27,31)/t11?,13?,14-,15+,22?
InChIKeySXJDMIMMYGBVIZ-IWLHEPJXSA-N
XLogP4.40
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide
CID 146318529
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide
CID 156541898
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
CID 146318469
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide
CID 156541888
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]propanamide
CID 146318534
methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate
CID 146318411
4-chloro-N-[1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 164615918
2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 146318333
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 91529109
(2S)-2-amino-N-(3-cyclohexyl-1-methylpyrazol-5-yl)propanamide
CID 119337699
(3-cyclopropyl-1-methylpyrazol-5-yl)carbamic acid
CID 69157729
methyl N-(3-cyclopropyl-1-methylpyrazol-5-yl)carbamate
CID 134798076

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
The IUPAC name of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide (CID 146318387) is N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide.
What is the SMILES notation for N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
The canonical SMILES for N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide is CC(C(=O)Nc1cc(C2CC2)nn1C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
The InChIKey is SXJDMIMMYGBVIZ-IWLHEPJXSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-11(23(31)27-21-9-18(12-3-4-12)28-29(21)2)22-14-5-13(6-15(14)22)30-10-26-19-7-16(24)17(25)8-20(19)30/h7-15,22H,3-6H2,1-2H3,(H,27,31)/t11?,13?,14-,15+,22?.
What are the key properties of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide?
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide has a molecular weight of 425.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide is sourced from PubChem (CID 146318387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).