N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C19H17Cl2F3N4O4S — CID 67265916

IUPACN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2sccc2Cl)ccc1OCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16Cl2N4O2S.C2HF3O2/c1-23-15(13(19)9-21-23)11-8-10(2-3-14(11)25-6-5-20)22-17(24)16-12(18)4-7-26-16;3-2(4,5)1(6)7/h2-4,7-9H,5-6,20H2,1H3,(H,22,24);(H,6,7)
InChIKeyZAMUQLVPNWWFFS-UHFFFAOYSA-N
MW525.34 g/mol
LogP4.68
Rot. Bonds6

About N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67265916) has the molecular formula C19H17Cl2F3N4O4S and a molecular weight of 525.34 g/mol. Its IUPAC name is N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67265916
Molecular FormulaC19H17Cl2F3N4O4S
Molecular Weight525.34 g/mol
Exact Mass524.03
IUPAC NameN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2sccc2Cl)ccc1OCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16Cl2N4O2S.C2HF3O2/c1-23-15(13(19)9-21-23)11-8-10(2-3-14(11)25-6-5-20)22-17(24)16-12(18)4-7-26-16;3-2(4,5)1(6)7/h2-4,7-9H,5-6,20H2,1H3,(H,22,24);(H,6,7)
InChIKeyZAMUQLVPNWWFFS-UHFFFAOYSA-N
XLogP4.68
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.34
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 67265638
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 67193233
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperazin-1-ylethoxy)phenyl]-2,4-difluorobenzamide
CID 66928274
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
N-[4-(2-aminoethoxy)-3-(4-amino-1-methylpyrazol-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 71159241
4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine
CID 69492655
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
CID 66928601
1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea
CID 66928271
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927775
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methoxypiperidin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927919
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide
CID 87207808

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67265916) is N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ncc(Cl)c1-c1cc(NC(=O)c2sccc2Cl)ccc1OCCN.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZAMUQLVPNWWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S.C2HF3O2/c1-23-15(13(19)9-21-23)11-8-10(2-3-14(11)25-6-5-20)22-17(24)16-12(18)4-7-26-16;3-2(4,5)1(6)7/h2-4,7-9H,5-6,20H2,1H3,(H,22,24);(H,6,7).
What are the key properties of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.34 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67265916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).