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

C27H35FN6O3 — CID 142753106

IUPAC4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4cn(C)nc4C)cn3)CC2)cc1F
InChIInChI=1S/C27H35FN6O3/c1-19-24(18-33(2)32-19)21-16-30-27(31-17-21)34-11-8-20(9-12-34)5-4-13-37-22-6-7-23(25(28)15-22)26(35)29-10-14-36-3/h6-7,15-18,20H,4-5,8-14H2,1-3H3,(H,29,35)
InChIKeySVOJKSLKRCKATQ-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.78
Rot. Bonds11

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

4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 142753106) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID142753106
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4cn(C)nc4C)cn3)CC2)cc1F
InChIInChI=1S/C27H35FN6O3/c1-19-24(18-33(2)32-19)21-16-30-27(31-17-21)34-11-8-20(9-12-34)5-4-13-37-22-6-7-23(25(28)15-22)26(35)29-10-14-36-3/h6-7,15-18,20H,4-5,8-14H2,1-3H3,(H,29,35)
InChIKeySVOJKSLKRCKATQ-UHFFFAOYSA-N
XLogP3.78
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.78
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 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide (CID 142753106) is 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OCCCC2CCN(c3ncc(-c4cn(C)nc4C)cn3)CC2)cc1F.
What is the InChIKey of 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is SVOJKSLKRCKATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-19-24(18-33(2)32-19)21-16-30-27(31-17-21)34-11-8-20(9-12-34)5-4-13-37-22-6-7-23(25(28)15-22)26(35)29-10-14-36-3/h6-7,15-18,20H,4-5,8-14H2,1-3H3,(H,29,35).
What are the key properties of 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide?
4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 510.61 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 142753106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).