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

C21H22BrClFN5O — CID 155515455

IUPAC5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIInChI=1S/C21H21BrFN5O.ClH/c1-28-20(17(22)11-26-28)14-5-6-18(25-10-14)21(29)27-19-12-24-8-7-16(19)13-3-2-4-15(23)9-13;/h2-6,9-11,16,19,24H,7-8,12H2,1H3,(H,27,29);1H/t16-,19+;/m0./s1
InChIKeyXUNQEMHDIVRRED-ZKKBRJJYSA-N
MW494.80 g/mol
LogP3.68
Rot. Bonds4

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

5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride (PubChem CID 155515455) has the molecular formula C21H22BrClFN5O and a molecular weight of 494.80 g/mol. Its IUPAC name is 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride
PubChem CID155515455
Molecular FormulaC21H22BrClFN5O
Molecular Weight494.80 g/mol
Exact Mass493.07
IUPAC Name5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIInChI=1S/C21H21BrFN5O.ClH/c1-28-20(17(22)11-26-28)14-5-6-18(25-10-14)21(29)27-19-12-24-8-7-16(19)13-3-2-4-15(23)9-13;/h2-6,9-11,16,19,24H,7-8,12H2,1H3,(H,27,29);1H/t16-,19+;/m0./s1
InChIKeyXUNQEMHDIVRRED-ZKKBRJJYSA-N
XLogP3.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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N-methyl-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
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CID 155557232
CID 155557232
(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57391358
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
CID 16192366
US10889564, Example 1
CID 24819270
US10889564, Example 3
CID 42216319

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]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride (CID 155515455) is 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-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]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride is Cl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1.
What is the InChIKey of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is XUNQEMHDIVRRED-ZKKBRJJYSA-N. The full InChI is InChI=1S/C21H21BrFN5O.ClH/c1-28-20(17(22)11-26-28)14-5-6-18(25-10-14)21(29)27-19-12-24-8-7-16(19)13-3-2-4-15(23)9-13;/h2-6,9-11,16,19,24H,7-8,12H2,1H3,(H,27,29);1H/t16-,19+;/m0./s1.
What are the key properties of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride?
5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 494.80 g/mol, XLogP of 3.68, 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]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155515455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).