5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C16H15ClF3N3O4 — CID 68662284

IUPAC5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cccc(OC)c1
InChIInChI=1S/C14H14ClN3O2.C2HF3O2/c1-20-11-4-2-3-9(5-11)7-18-8-10(15)6-12(13(18)16)14(17)19;3-2(4,5)1(6)7/h2-6,8,16H,7H2,1H3,(H2,17,19);(H,6,7)/b16-13-;
InChIKeyYHYQOVIONIPMGX-UNVLYCKESA-N
MW405.76 g/mol
LogP2.41
Rot. Bonds4

About 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68662284) has the molecular formula C16H15ClF3N3O4 and a molecular weight of 405.76 g/mol. Its IUPAC name is 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68662284
Molecular FormulaC16H15ClF3N3O4
Molecular Weight405.76 g/mol
Exact Mass405.07
IUPAC Name5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cccc(OC)c1
InChIInChI=1S/C14H14ClN3O2.C2HF3O2/c1-20-11-4-2-3-9(5-11)7-18-8-10(15)6-12(13(18)16)14(17)19;3-2(4,5)1(6)7/h2-6,8,16H,7H2,1H3,(H2,17,19);(H,6,7)/b16-13-;
InChIKeyYHYQOVIONIPMGX-UNVLYCKESA-N
XLogP2.41
TPSA118.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 59151563
5-chloro-2-imino-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 59151603
5-chloro-1-[(3,5-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87534694
5-chloro-1-[(3-fluorophenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151575
5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87534643
5-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151571
5-chloro-1-[(4-dimethylsulfinamoylphenyl)methyl]-2-iminopyridine-3-carboxamide
CID 143660736
1-[(5-aminothiophen-2-yl)methyl]-5-chloro-2-iminopyridine-3-carboxamide
CID 70994800
1-[(3-chlorophenyl)methyl]-2-iminopyridine-3-carboxamide;hydrobromide
CID 68661897
1-[(2-amino-4-chlorophenyl)methyl]-5-chloro-2-iminopyridine-3-carboxamide
CID 89111989
5-chloro-1-[2-(3,4-dichlorophenoxy)propyl]-2-iminopyridine-3-carboxamide
CID 59151632
1-[(4-chlorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 142894555

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68662284) is 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cccc(OC)c1.
What is the InChIKey of 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHYQOVIONIPMGX-UNVLYCKESA-N. The full InChI is InChI=1S/C14H14ClN3O2.C2HF3O2/c1-20-11-4-2-3-9(5-11)7-18-8-10(15)6-12(13(18)16)14(17)19;3-2(4,5)1(6)7/h2-6,8,16H,7H2,1H3,(H2,17,19);(H,6,7)/b16-13-;.
What are the key properties of 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 405.76 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68662284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).