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

C18H23FN4O — CID 42606574

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc[nH]3)CC2)nc1
InChIInChI=1S/C18H23FN4O/c1-14-4-5-15(22-11-14)12-20-13-18(19)6-9-23(10-7-18)17(24)16-3-2-8-21-16/h2-5,8,11,20-21H,6-7,9-10,12-13H2,1H3
InChIKeyFQSZWNGFQAGGND-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.45
Rot. Bonds5

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

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 42606574) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID42606574
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc[nH]3)CC2)nc1
InChIInChI=1S/C18H23FN4O/c1-14-4-5-15(22-11-14)12-20-13-18(19)6-9-23(10-7-18)17(24)16-3-2-8-21-16/h2-5,8,11,20-21H,6-7,9-10,12-13H2,1H3
InChIKeyFQSZWNGFQAGGND-UHFFFAOYSA-N
XLogP2.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-pyrrol-2-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 42606574) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc[nH]3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is FQSZWNGFQAGGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-14-4-5-15(22-11-14)12-20-13-18(19)6-9-23(10-7-18)17(24)16-3-2-8-21-16/h2-5,8,11,20-21H,6-7,9-10,12-13H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 330.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-pyrrol-2-yl)methanone is sourced from PubChem (CID 42606574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).