5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide

C22H24FN5O2 — CID 172668056

IUPAC5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide
SMILESCn1cc(CN2CC[C@@](NC(=O)c3cncc(F)c3)(c3ccccc3)[C@H](O)C2)cn1
InChIInChI=1S/C22H24FN5O2/c1-27-13-16(10-25-27)14-28-8-7-22(20(29)15-28,18-5-3-2-4-6-18)26-21(30)17-9-19(23)12-24-11-17/h2-6,9-13,20,29H,7-8,14-15H2,1H3,(H,26,30)/t20-,22-/m1/s1
InChIKeyRADHEBLKHBDLKM-IFMALSPDSA-N
MW409.47 g/mol
LogP1.85
Rot. Bonds5

About 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide

5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide (PubChem CID 172668056) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide
PubChem CID172668056
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide
SMILESCn1cc(CN2CC[C@@](NC(=O)c3cncc(F)c3)(c3ccccc3)[C@H](O)C2)cn1
InChIInChI=1S/C22H24FN5O2/c1-27-13-16(10-25-27)14-28-8-7-22(20(29)15-28,18-5-3-2-4-6-18)26-21(30)17-9-19(23)12-24-11-17/h2-6,9-13,20,29H,7-8,14-15H2,1H3,(H,26,30)/t20-,22-/m1/s1
InChIKeyRADHEBLKHBDLKM-IFMALSPDSA-N
XLogP1.85
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide (CID 172668056) is 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide is Cn1cc(CN2CC[C@@](NC(=O)c3cncc(F)c3)(c3ccccc3)[C@H](O)C2)cn1.
What is the InChIKey of 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is RADHEBLKHBDLKM-IFMALSPDSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-27-13-16(10-25-27)14-28-8-7-22(20(29)15-28,18-5-3-2-4-6-18)26-21(30)17-9-19(23)12-24-11-17/h2-6,9-13,20,29H,7-8,14-15H2,1H3,(H,26,30)/t20-,22-/m1/s1.
What are the key properties of 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide?
5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3R,4R)-3-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 172668056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).