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

C21H21BrFN5O — CID 155515456

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIInChI=1S/C21H21BrFN5O/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)/t16-,19+/m0/s1
InChIKeyDOBLWTQGEHFPJQ-QFBILLFUSA-N
MW458.34 g/mol
LogP3.26
Rot. Bonds4

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

5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 155515456) has the molecular formula C21H21BrFN5O and a molecular weight of 458.34 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.

Molecular Properties

Compound Name5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
PubChem CID155515456
Molecular FormulaC21H21BrFN5O
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC Name5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIInChI=1S/C21H21BrFN5O/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)/t16-,19+/m0/s1
InChIKeyDOBLWTQGEHFPJQ-QFBILLFUSA-N
XLogP3.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide (CID 155515456) is 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide.
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?
The canonical SMILES for 5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide is 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?
The InChIKey is DOBLWTQGEHFPJQ-QFBILLFUSA-N. The full InChI is InChI=1S/C21H21BrFN5O/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)/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?
5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 155515456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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