[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone

C17H22FN5O — CID 42606575

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccn[nH]3)CC2)nc1
InChIInChI=1S/C17H22FN5O/c1-13-2-3-14(20-10-13)11-19-12-17(18)5-8-23(9-6-17)16(24)15-4-7-21-22-15/h2-4,7,10,19H,5-6,8-9,11-12H2,1H3,(H,21,22)
InChIKeySKGYLGFAJJBLNG-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.85
Rot. Bonds5

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 42606575) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID42606575
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccn[nH]3)CC2)nc1
InChIInChI=1S/C17H22FN5O/c1-13-2-3-14(20-10-13)11-19-12-17(18)5-8-23(9-6-17)16(24)15-4-7-21-22-15/h2-4,7,10,19H,5-6,8-9,11-12H2,1H3,(H,21,22)
InChIKeySKGYLGFAJJBLNG-UHFFFAOYSA-N
XLogP1.85
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 42606575) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccn[nH]3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is SKGYLGFAJJBLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-13-2-3-14(20-10-13)11-19-12-17(18)5-8-23(9-6-17)16(24)15-4-7-21-22-15/h2-4,7,10,19H,5-6,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 42606575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).