N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

C16H13F3N4O4S — CID 133423043

IUPACN-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCc1cccn2cc(CNc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H13F3N4O4S/c1-10-3-2-6-22-9-11(21-15(10)22)8-20-13-5-4-12(7-14(13)23(24)25)28(26,27)16(17,18)19/h2-7,9,20H,8H2,1H3
InChIKeyCOEIWXFFIVVWBC-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.46
Rot. Bonds5

About N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133423043) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
PubChem CID133423043
Molecular FormulaC16H13F3N4O4S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC NameN-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCc1cccn2cc(CNc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H13F3N4O4S/c1-10-3-2-6-22-9-11(21-15(10)22)8-20-13-5-4-12(7-14(13)23(24)25)28(26,27)16(17,18)19/h2-7,9,20H,8H2,1H3
InChIKeyCOEIWXFFIVVWBC-UHFFFAOYSA-N
XLogP3.46
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 16960740
2-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133423053
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
CID 27187833
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
3,3,3-trifluoro-2-methyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylamino]propanoic acid
CID 79791356
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
4-hydroxy-N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzamide
CID 75504945
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
4-chloro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-nitroaniline
CID 60631945
4-(imidazo[1,2-a]pyridin-2-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 17407046
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133355632
6-methyl-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrimidin-4-amine
CID 75497248

Frequently Asked Questions

What is the IUPAC name of N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (CID 133423043) is N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is Cc1cccn2cc(CNc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])nc12.
What is the InChIKey of N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is COEIWXFFIVVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S/c1-10-3-2-6-22-9-11(21-15(10)22)8-20-13-5-4-12(7-14(13)23(24)25)28(26,27)16(17,18)19/h2-7,9,20H,8H2,1H3.
What are the key properties of N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 414.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133423043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).