5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C15H11ClF5N3O3 — CID 87534643

IUPAC5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cccc(F)c1F
InChIInChI=1S/C13H10ClF2N3O.C2HF3O2/c14-8-4-9(13(18)20)12(17)19(6-8)5-7-2-1-3-10(15)11(7)16;3-2(4,5)1(6)7/h1-4,6,17H,5H2,(H2,18,20);(H,6,7)/b17-12-;
InChIKeyJFESMRQHKGWCPM-HBPAQXCTSA-N
MW411.71 g/mol
LogP2.68
Rot. Bonds3

About 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87534643) has the molecular formula C15H11ClF5N3O3 and a molecular weight of 411.71 g/mol. Its IUPAC name is 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87534643
Molecular FormulaC15H11ClF5N3O3
Molecular Weight411.71 g/mol
Exact Mass411.04
IUPAC Name5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cccc(F)c1F
InChIInChI=1S/C13H10ClF2N3O.C2HF3O2/c14-8-4-9(13(18)20)12(17)19(6-8)5-7-2-1-3-10(15)11(7)16;3-2(4,5)1(6)7/h1-4,6,17H,5H2,(H2,18,20);(H,6,7)/b17-12-;
InChIKeyJFESMRQHKGWCPM-HBPAQXCTSA-N
XLogP2.68
TPSA109.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.71
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 87534643) is 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-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(F)c1F.
What is the InChIKey of 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JFESMRQHKGWCPM-HBPAQXCTSA-N. The full InChI is InChI=1S/C13H10ClF2N3O.C2HF3O2/c14-8-4-9(13(18)20)12(17)19(6-8)5-7-2-1-3-10(15)11(7)16;3-2(4,5)1(6)7/h1-4,6,17H,5H2,(H2,18,20);(H,6,7)/b17-12-;.
What are the key properties of 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 411.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87534643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).