N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H26F3N5O3 — CID 164514307

IUPACN-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3C[C@@H]4C[C@@H]4C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H26F3N5O3/c1-14-22(20(26(27,28)29)8-10-34(14)37)15-3-5-19(6-4-15)31-25(36)23(18-12-16-11-17(16)13-18)32-24(35)21-7-9-30-33(21)2/h3-10,16-18,23H,11-13H2,1-2H3,(H,31,36)(H,32,35)/t16-,17+,18?,23-/m0/s1
InChIKeyDIUHKGJVSSJUDL-XDGMMDTHSA-N
MW513.52 g/mol
LogP3.83
Rot. Bonds6

About N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514307) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514307
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC NameN-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3C[C@@H]4C[C@@H]4C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H26F3N5O3/c1-14-22(20(26(27,28)29)8-10-34(14)37)15-3-5-19(6-4-15)31-25(36)23(18-12-16-11-17(16)13-18)32-24(35)21-7-9-30-33(21)2/h3-10,16-18,23H,11-13H2,1-2H3,(H,31,36)(H,32,35)/t16-,17+,18?,23-/m0/s1
InChIKeyDIUHKGJVSSJUDL-XDGMMDTHSA-N
XLogP3.83
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514307) is N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3C[C@@H]4C[C@@H]4C3)cc2)c(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is DIUHKGJVSSJUDL-XDGMMDTHSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-14-22(20(26(27,28)29)8-10-34(14)37)15-3-5-19(6-4-15)31-25(36)23(18-12-16-11-17(16)13-18)32-24(35)21-7-9-30-33(21)2/h3-10,16-18,23H,11-13H2,1-2H3,(H,31,36)(H,32,35)/t16-,17+,18?,23-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).