N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide

C23H25F2N7O4 — CID 146665384

IUPACN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCOCCNc1cc(NC(=O)C(F)(F)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIInChI=1S/C23H25F2N7O4/c1-31-6-7-32(21(34)13-31)12-15-3-4-19(29-18(15)14-33)23(24,25)22(35)30-20-9-17(27-5-8-36-2)16(10-26)11-28-20/h3-4,9,11,14H,5-8,12-13H2,1-2H3,(H2,27,28,30,35)
InChIKeyFYTUQNJSXBQTIM-UHFFFAOYSA-N
MW501.49 g/mol
LogP1.22
Rot. Bonds10

About N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide

N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (PubChem CID 146665384) has the molecular formula C23H25F2N7O4 and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
PubChem CID146665384
Molecular FormulaC23H25F2N7O4
Molecular Weight501.49 g/mol
Exact Mass501.19
IUPAC NameN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCOCCNc1cc(NC(=O)C(F)(F)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIInChI=1S/C23H25F2N7O4/c1-31-6-7-32(21(34)13-31)12-15-3-4-19(29-18(15)14-33)23(24,25)22(35)30-20-9-17(27-5-8-36-2)16(10-26)11-28-20/h3-4,9,11,14H,5-8,12-13H2,1-2H3,(H2,27,28,30,35)
InChIKeyFYTUQNJSXBQTIM-UHFFFAOYSA-N
XLogP1.22
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (CID 146665384) is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is COCCNc1cc(NC(=O)C(F)(F)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N.
What is the InChIKey of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The InChIKey is FYTUQNJSXBQTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O4/c1-31-6-7-32(21(34)13-31)12-15-3-4-19(29-18(15)14-33)23(24,25)22(35)30-20-9-17(27-5-8-36-2)16(10-26)11-28-20/h3-4,9,11,14H,5-8,12-13H2,1-2H3,(H2,27,28,30,35).
What are the key properties of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide has a molecular weight of 501.49 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 146665384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).