[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone

C22H25FN4OS — CID 42606221

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3sccc3-n3cccc3)CC2)nc1
InChIInChI=1S/C22H25FN4OS/c1-17-4-5-18(25-14-17)15-24-16-22(23)7-11-27(12-8-22)21(28)20-19(6-13-29-20)26-9-2-3-10-26/h2-6,9-10,13-14,24H,7-8,11-12,15-16H2,1H3
InChIKeyWBTCRIZFHFIRNZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.98
Rot. Bonds6

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone (PubChem CID 42606221) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
PubChem CID42606221
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3sccc3-n3cccc3)CC2)nc1
InChIInChI=1S/C22H25FN4OS/c1-17-4-5-18(25-14-17)15-24-16-22(23)7-11-27(12-8-22)21(28)20-19(6-13-29-20)26-9-2-3-10-26/h2-6,9-10,13-14,24H,7-8,11-12,15-16H2,1H3
InChIKeyWBTCRIZFHFIRNZ-UHFFFAOYSA-N
XLogP3.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone (CID 42606221) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3-n3cccc3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
The InChIKey is WBTCRIZFHFIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-17-4-5-18(25-14-17)15-24-16-22(23)7-11-27(12-8-22)21(28)20-19(6-13-29-20)26-9-2-3-10-26/h2-6,9-10,13-14,24H,7-8,11-12,15-16H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone is sourced from PubChem (CID 42606221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).