N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

C22H22FN5O2S — CID 91628931

IUPACN-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
SMILESCSc1ncccc1C(=O)N1CCC(c2cc(C(=O)Nc3ccccc3F)n[nH]2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-31-21-15(5-4-10-24-21)22(30)28-11-8-14(9-12-28)18-13-19(27-26-18)20(29)25-17-7-3-2-6-16(17)23/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,25,29)(H,26,27)
InChIKeySNYUKKKSITTXMS-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.94
Rot. Bonds5

About N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide (PubChem CID 91628931) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
PubChem CID91628931
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC NameN-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
SMILESCSc1ncccc1C(=O)N1CCC(c2cc(C(=O)Nc3ccccc3F)n[nH]2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-31-21-15(5-4-10-24-21)22(30)28-11-8-14(9-12-28)18-13-19(27-26-18)20(29)25-17-7-3-2-6-16(17)23/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,25,29)(H,26,27)
InChIKeySNYUKKKSITTXMS-UHFFFAOYSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide (CID 91628931) is N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide is CSc1ncccc1C(=O)N1CCC(c2cc(C(=O)Nc3ccccc3F)n[nH]2)CC1.
What is the InChIKey of N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is SNYUKKKSITTXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-31-21-15(5-4-10-24-21)22(30)28-11-8-14(9-12-28)18-13-19(27-26-18)20(29)25-17-7-3-2-6-16(17)23/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,25,29)(H,26,27).
What are the key properties of N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide?
N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91628931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).