N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide

C20H25F2N3O2 — CID 97132643

IUPACN-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide
SMILESCOCCCCCC(=O)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIInChI=1S/C20H25F2N3O2/c1-27-9-4-2-3-8-20(26)24-18-6-5-7-19-17(18)13-23-25(19)16-11-14(21)10-15(22)12-16/h10-13,18H,2-9H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyBAQKDIQGKLZXRA-SFHVURJKSA-N
MW377.44 g/mol
LogP3.85
Rot. Bonds8

About N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide

N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide (PubChem CID 97132643) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide.

Molecular Properties

Compound NameN-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide
PubChem CID97132643
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC NameN-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide
SMILESCOCCCCCC(=O)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIInChI=1S/C20H25F2N3O2/c1-27-9-4-2-3-8-20(26)24-18-6-5-7-19-17(18)13-23-25(19)16-11-14(21)10-15(22)12-16/h10-13,18H,2-9H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyBAQKDIQGKLZXRA-SFHVURJKSA-N
XLogP3.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxyacetamide
CID 97125555
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,2-dimethylpropanamide
CID 72864626
N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxybenzamide
CID 97140880
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 24791231
1-acetyl-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]piperidine-4-carboxamide
CID 24794165
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
CID 45247840
N-[(4R)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide
CID 42245579
N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-quinazolin-4-yloxyacetamide
CID 42567120
N-[(4R)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-quinazolin-4-yloxyacetamide
CID 42567121
1-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenylurea
CID 72856967
N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxyacetamide
CID 97145523
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
CID 45211075

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide?
The IUPAC name of N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide (CID 97132643) is N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide.
What is the SMILES notation for N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide?
The canonical SMILES for N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide is COCCCCCC(=O)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1.
What is the InChIKey of N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide?
The InChIKey is BAQKDIQGKLZXRA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-27-9-4-2-3-8-20(26)24-18-6-5-7-19-17(18)13-23-25(19)16-11-14(21)10-15(22)12-16/h10-13,18H,2-9H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide?
N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide has a molecular weight of 377.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide is sourced from PubChem (CID 97132643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).