2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C28H37FN6O3 — CID 142753254

IUPAC2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
SMILESCOCCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4c(C)nn(C)c4C)cn3)CC2)cc1F
InChIInChI=1S/C28H37FN6O3/c1-19-26(20(2)34(3)33-19)22-17-31-28(32-18-22)35-12-9-21(10-13-35)6-5-14-38-23-7-8-24(25(29)16-23)27(36)30-11-15-37-4/h7-8,16-18,21H,5-6,9-15H2,1-4H3,(H,30,36)
InChIKeyNQBBFJKZPYYEOY-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.08
Rot. Bonds11

About 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753254) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
PubChem CID142753254
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
SMILESCOCCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4c(C)nn(C)c4C)cn3)CC2)cc1F
InChIInChI=1S/C28H37FN6O3/c1-19-26(20(2)34(3)33-19)22-17-31-28(32-18-22)35-12-9-21(10-13-35)6-5-14-38-23-7-8-24(25(29)16-23)27(36)30-11-15-37-4/h7-8,16-18,21H,5-6,9-15H2,1-4H3,(H,30,36)
InChIKeyNQBBFJKZPYYEOY-UHFFFAOYSA-N
XLogP4.08
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
The IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753254) is 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
The canonical SMILES for 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is COCCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4c(C)nn(C)c4C)cn3)CC2)cc1F.
What is the InChIKey of 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
The InChIKey is NQBBFJKZPYYEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-19-26(20(2)34(3)33-19)22-17-31-28(32-18-22)35-12-9-21(10-13-35)6-5-14-38-23-7-8-24(25(29)16-23)27(36)30-11-15-37-4/h7-8,16-18,21H,5-6,9-15H2,1-4H3,(H,30,36).
What are the key properties of 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 524.64 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methoxyethyl)-4-[3-[1-[5-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).