5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride

C20H21BrClFN4OS — CID 155517116

IUPAC5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C20H20BrFN4OS.ClH/c1-26-19(15(21)10-24-26)17-5-6-18(28-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27);1H/t14-,16+;/m0./s1
InChIKeyJIWOPLLJFNOTRE-KUARMEPBSA-N
MW499.84 g/mol
LogP4.35
Rot. Bonds4

About 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride

5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155517116) has the molecular formula C20H21BrClFN4OS and a molecular weight of 499.84 g/mol. Its IUPAC name is 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155517116
Molecular FormulaC20H21BrClFN4OS
Molecular Weight499.84 g/mol
Exact Mass498.03
IUPAC Name5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C20H20BrFN4OS.ClH/c1-26-19(15(21)10-24-26)17-5-6-18(28-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27);1H/t14-,16+;/m0./s1
InChIKeyJIWOPLLJFNOTRE-KUARMEPBSA-N
XLogP4.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.84
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Afuresertib
CID 46843057
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155511113
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 57826797
US9776991, Example 52
CID 118112734
Afuresertib Hydrochloride
CID 46843056
N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
CID 44526745
N-[4-(4-fluorophenyl)piperidin-4-yl]-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 127049214
4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(4-fluorophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 127049215
4-(4-bromo-1-methylpyrazol-5-yl)-N-[4-(4-fluorophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 127049216
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 155512930
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide
CID 155515321
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
CID 155517930

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (CID 155517116) is 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is Cl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.
What is the InChIKey of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is JIWOPLLJFNOTRE-KUARMEPBSA-N. The full InChI is InChI=1S/C20H20BrFN4OS.ClH/c1-26-19(15(21)10-24-26)17-5-6-18(28-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27);1H/t14-,16+;/m0./s1.
What are the key properties of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 499.84 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155517116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).