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

C23H23F2N7O3 — CID 146665440

IUPACN-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCN1CCN(Cc2ccc(C(F)(F)C(=O)Nc3cc(NC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C23H23F2N7O3/c1-31-6-7-32(21(34)12-31)11-14-2-5-19(29-18(14)13-33)23(24,25)22(35)30-20-8-17(28-16-3-4-16)15(9-26)10-27-20/h2,5,8,10,13,16H,3-4,6-7,11-12H2,1H3,(H2,27,28,30,35)
InChIKeyQQDALKHMCJSTQV-UHFFFAOYSA-N
MW483.48 g/mol
LogP1.74
Rot. Bonds8

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

N-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (PubChem CID 146665440) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[5-cyano-4-(cyclopropylamino)-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-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
PubChem CID146665440
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC NameN-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCN1CCN(Cc2ccc(C(F)(F)C(=O)Nc3cc(NC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C23H23F2N7O3/c1-31-6-7-32(21(34)12-31)11-14-2-5-19(29-18(14)13-33)23(24,25)22(35)30-20-8-17(28-16-3-4-16)15(9-26)10-27-20/h2,5,8,10,13,16H,3-4,6-7,11-12H2,1H3,(H2,27,28,30,35)
InChIKeyQQDALKHMCJSTQV-UHFFFAOYSA-N
XLogP1.74
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(cyclopropylamino)-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-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (CID 146665440) is N-[5-cyano-4-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is CN1CCN(Cc2ccc(C(F)(F)C(=O)Nc3cc(NC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of N-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The InChIKey is QQDALKHMCJSTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-31-6-7-32(21(34)12-31)11-14-2-5-19(29-18(14)13-33)23(24,25)22(35)30-20-8-17(28-16-3-4-16)15(9-26)10-27-20/h2,5,8,10,13,16H,3-4,6-7,11-12H2,1H3,(H2,27,28,30,35).
What are the key properties of N-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
N-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide has a molecular weight of 483.48 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 146665440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).