3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

C17H15Cl2FN4OS — CID 90791195

IUPAC3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1c(Cl)sc(C(N)=O)c1C(CN)c1ccc(F)cc1
InChIInChI=1S/C17H15Cl2FN4OS/c1-24-14(11(18)7-23-24)13-12(15(17(22)25)26-16(13)19)10(6-21)8-2-4-9(20)5-3-8/h2-5,7,10H,6,21H2,1H3,(H2,22,25)
InChIKeyAWGVEMQMPKSDLQ-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.78
Rot. Bonds5

About 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 90791195) has the molecular formula C17H15Cl2FN4OS and a molecular weight of 413.31 g/mol. Its IUPAC name is 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
PubChem CID90791195
Molecular FormulaC17H15Cl2FN4OS
Molecular Weight413.31 g/mol
Exact Mass412.03
IUPAC Name3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1c(Cl)sc(C(N)=O)c1C(CN)c1ccc(F)cc1
InChIInChI=1S/C17H15Cl2FN4OS/c1-24-14(11(18)7-23-24)13-12(15(17(22)25)26-16(13)19)10(6-21)8-2-4-9(20)5-3-8/h2-5,7,10H,6,21H2,1H3,(H2,22,25)
InChIKeyAWGVEMQMPKSDLQ-UHFFFAOYSA-N
XLogP3.78
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (CID 90791195) is 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is Cn1ncc(Cl)c1-c1c(Cl)sc(C(N)=O)c1C(CN)c1ccc(F)cc1.
What is the InChIKey of 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is AWGVEMQMPKSDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4OS/c1-24-14(11(18)7-23-24)13-12(15(17(22)25)26-16(13)19)10(6-21)8-2-4-9(20)5-3-8/h2-5,7,10H,6,21H2,1H3,(H2,22,25).
What are the key properties of 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 413.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 90791195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).