7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide

C21H24FN5O — CID 71566276

IUPAC7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCCCC4CF)ccc23)cn1
InChIInChI=1S/C21H24FN5O/c1-26-13-15(11-24-26)18-9-20(21(23)28)25-19-8-14(5-6-17(18)19)12-27-7-3-2-4-16(27)10-22/h5-6,8-9,11,13,16H,2-4,7,10,12H2,1H3,(H2,23,28)
InChIKeyITUOJNNMBMMLTR-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.06
Rot. Bonds5

About 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide

7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide (PubChem CID 71566276) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
PubChem CID71566276
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCCCC4CF)ccc23)cn1
InChIInChI=1S/C21H24FN5O/c1-26-13-15(11-24-26)18-9-20(21(23)28)25-19-8-14(5-6-17(18)19)12-27-7-3-2-4-16(27)10-22/h5-6,8-9,11,13,16H,2-4,7,10,12H2,1H3,(H2,23,28)
InChIKeyITUOJNNMBMMLTR-UHFFFAOYSA-N
XLogP3.06
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
The IUPAC name of 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide (CID 71566276) is 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide.
What is the SMILES notation for 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
The canonical SMILES for 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide is Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCCCC4CF)ccc23)cn1.
What is the InChIKey of 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
The InChIKey is ITUOJNNMBMMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-26-13-15(11-24-26)18-9-20(21(23)28)25-19-8-14(5-6-17(18)19)12-27-7-3-2-4-16(27)10-22/h5-6,8-9,11,13,16H,2-4,7,10,12H2,1H3,(H2,23,28).
What are the key properties of 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide is sourced from PubChem (CID 71566276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).