N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

C19H19Cl2FN4OS — CID 122599574

IUPACN-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(CF)c2)sc1Cl
InChIInChI=1S/C19H19Cl2FN4OS/c1-26-17(15(20)10-24-26)14-7-16(28-18(14)21)19(27)25-13(9-23)6-11-3-2-4-12(5-11)8-22/h2-5,7,10,13H,6,8-9,23H2,1H3,(H,25,27)/t13-/m0/s1
InChIKeyNQMXPJFABXNTQH-ZDUSSCGKSA-N
MW441.36 g/mol
LogP4.22
Rot. Bonds7

About N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 122599574) has the molecular formula C19H19Cl2FN4OS and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
PubChem CID122599574
Molecular FormulaC19H19Cl2FN4OS
Molecular Weight441.36 g/mol
Exact Mass440.06
IUPAC NameN-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(CF)c2)sc1Cl
InChIInChI=1S/C19H19Cl2FN4OS/c1-26-17(15(20)10-24-26)14-7-16(28-18(14)21)19(27)25-13(9-23)6-11-3-2-4-12(5-11)8-22/h2-5,7,10,13H,6,8-9,23H2,1H3,(H,25,27)/t13-/m0/s1
InChIKeyNQMXPJFABXNTQH-ZDUSSCGKSA-N
XLogP4.22
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (CID 122599574) is N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(CF)c2)sc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is NQMXPJFABXNTQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19Cl2FN4OS/c1-26-17(15(20)10-24-26)14-7-16(28-18(14)21)19(27)25-13(9-23)6-11-3-2-4-12(5-11)8-22/h2-5,7,10,13H,6,8-9,23H2,1H3,(H,25,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 441.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 122599574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).