N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C26H28ClN5O3 — CID 175963882

IUPACN-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C26H28ClN5O3/c1-3-31-22(8-10-28-31)25(33)30-24(19-13-17-12-18(17)14-19)26(34)29-20-6-4-16(5-7-20)23-15(2)32(35)11-9-21(23)27/h4-11,17-19,24H,3,12-14H2,1-2H3,(H,29,34)(H,30,33)/t17-,18+,19?,24-/m1/s1
InChIKeyCXCZRAKYDNASOD-WIWXZXLPSA-N
MW494.00 g/mol
LogP3.95
Rot. Bonds7

About N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 175963882) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID175963882
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC NameN-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C26H28ClN5O3/c1-3-31-22(8-10-28-31)25(33)30-24(19-13-17-12-18(17)14-19)26(34)29-20-6-4-16(5-7-20)23-15(2)32(35)11-9-21(23)27/h4-11,17-19,24H,3,12-14H2,1-2H3,(H,29,34)(H,30,33)/t17-,18+,19?,24-/m1/s1
InChIKeyCXCZRAKYDNASOD-WIWXZXLPSA-N
XLogP3.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.95
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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Related Compounds

N-[(1R)-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-ethylpyrazole-3-carboxamide
CID 164514380
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514297
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425323
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963865
N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 164514376
N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 164514418
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 170425392
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514345

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 175963882) is N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is CXCZRAKYDNASOD-WIWXZXLPSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-3-31-22(8-10-28-31)25(33)30-24(19-13-17-12-18(17)14-19)26(34)29-20-6-4-16(5-7-20)23-15(2)32(35)11-9-21(23)27/h4-11,17-19,24H,3,12-14H2,1-2H3,(H,29,34)(H,30,33)/t17-,18+,19?,24-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 175963882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).