chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine

C38H38ClF6N5O5 — CID 160781217

IUPACchloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine
SMILESCCl.Cc1ccn2c(C(=O)CCc3cccc(OC(F)(F)F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)O)c(C)nc2c1.NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O2.C10H10N2O2.C8H8F3NO.CH3Cl/c1-12-8-9-24-17(10-12)23-13(2)18(24)16(25)7-6-14-4-3-5-15(11-14)26-19(20,21)22;1-6-3-4-12-8(5-6)11-7(2)9(12)10(13)14;9-8(10,11)13-7-3-1-2-6(4-7)5-12;1-2/h3-5,8-11H,6-7H2,1-2H3;3-5H,1-2H3,(H,13,14);1-4H,5,12H2;1H3
InChIKeySAPHFNIDMANCGR-UHFFFAOYSA-N
MW794.19 g/mol
LogP9.21
Rot. Bonds8

About chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine

chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine (PubChem CID 160781217) has the molecular formula C38H38ClF6N5O5 and a molecular weight of 794.19 g/mol. Its IUPAC name is chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Namechloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine
PubChem CID160781217
Molecular FormulaC38H38ClF6N5O5
Molecular Weight794.19 g/mol
Exact Mass793.25
IUPAC Namechloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine
SMILESCCl.Cc1ccn2c(C(=O)CCc3cccc(OC(F)(F)F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)O)c(C)nc2c1.NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O2.C10H10N2O2.C8H8F3NO.CH3Cl/c1-12-8-9-24-17(10-12)23-13(2)18(24)16(25)7-6-14-4-3-5-15(11-14)26-19(20,21)22;1-6-3-4-12-8(5-6)11-7(2)9(12)10(13)14;9-8(10,11)13-7-3-1-2-6(4-7)5-12;1-2/h3-5,8-11H,6-7H2,1-2H3;3-5H,1-2H3,(H,13,14);1-4H,5,12H2;1H3
InChIKeySAPHFNIDMANCGR-UHFFFAOYSA-N
XLogP9.21
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.19
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine with MolForge

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Related Compounds

2-[4-[4-[2-[[3-(Trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71696643
2-[4-[4-[2-[[2-Fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71696645
2-[4-[4-[2-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 89751732
US11091495, Example 3
CID 139381724
N-[(3-methoxyphenyl)methyl]-6-[3-[(3-methoxyphenyl)methylcarbamoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077607
5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
CID 162413026
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077601
methyl 3-(4-fluorophenyl)-8-{1-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-(E)-methylidene}-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
CID 24852455
methyl (8E)-2-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate
CID 24852456
3-(4-fluorophenyl)-8-{1-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-(E)-methylidene}-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 24852563
4-[[[2-[[3-(Difluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
CID 44519971
5-[2-Oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid
CID 66549122

Frequently Asked Questions

What is the IUPAC name of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine (CID 160781217) is chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine is CCl.Cc1ccn2c(C(=O)CCc3cccc(OC(F)(F)F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)O)c(C)nc2c1.NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is SAPHFNIDMANCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2.C10H10N2O2.C8H8F3NO.CH3Cl/c1-12-8-9-24-17(10-12)23-13(2)18(24)16(25)7-6-14-4-3-5-15(11-14)26-19(20,21)22;1-6-3-4-12-8(5-6)11-7(2)9(12)10(13)14;9-8(10,11)13-7-3-1-2-6(4-7)5-12;1-2/h3-5,8-11H,6-7H2,1-2H3;3-5H,1-2H3,(H,13,14);1-4H,5,12H2;1H3.
What are the key properties of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine?
chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 794.19 g/mol, XLogP of 9.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethoxy)phenyl]propan-1-one;[3-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 160781217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).