N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide

C24H26F2N6O4 — CID 162102036

IUPACN-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCOCCCc1cc(NC(=O)C(F)(F)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIInChI=1S/C24H26F2N6O4/c1-31-7-8-32(22(34)14-31)13-17-5-6-20(29-19(17)15-33)24(25,26)23(35)30-21-10-16(4-3-9-36-2)18(11-27)12-28-21/h5-6,10,12,15H,3-4,7-9,13-14H2,1-2H3,(H,28,30,35)
InChIKeyJYEAPVWFKYXALX-UHFFFAOYSA-N
MW500.51 g/mol
LogP1.74
Rot. Bonds10

About N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide

N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (PubChem CID 162102036) has the molecular formula C24H26F2N6O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[5-cyano-4-(3-methoxypropyl)-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-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
PubChem CID162102036
Molecular FormulaC24H26F2N6O4
Molecular Weight500.51 g/mol
Exact Mass500.20
IUPAC NameN-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCOCCCc1cc(NC(=O)C(F)(F)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIInChI=1S/C24H26F2N6O4/c1-31-7-8-32(22(34)14-31)13-17-5-6-20(29-19(17)15-33)24(25,26)23(35)30-21-10-16(4-3-9-36-2)18(11-27)12-28-21/h5-6,10,12,15H,3-4,7-9,13-14H2,1-2H3,(H,28,30,35)
InChIKeyJYEAPVWFKYXALX-UHFFFAOYSA-N
XLogP1.74
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

Roblitinib
CID 118036971
N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-6-[[(2-methoxyacetyl)-methylamino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036364
N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-6-(difluoromethyl)-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036468
6-[[acetyl(methyl)amino]methyl]-N-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036504
6-[[acetyl(ethyl)amino]methyl]-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036773
Fgfr4-IN-1
CID 118036840
N-[5-cyano-4-[[(2R)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-7-formyl-6-[(2-oxo-1,3-oxazepan-3-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 132156633
5-Cyano-3-methyl-pyridine-2-carboxylic acid [6-((3R,6R)-5-amino-3,6-dimethyl-6-trifluoromethyl-3,6-dihydro-2H-[1,4]oxazin-3-yl)-5-fluoro-pyridin-2-yl]-amide
CID 70356221
N-[4-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 70356350
5-Cyano-3-methyl-pyridine-2-carboxylic acid {6-[(R)-2-amino-5,5-difluoro-4-(2-methoxy-ethyl)-5,6-dihydro-4H-[1,3]oxazin-4-yl]-5-fluoro-pyridin-2-yl}-amide
CID 71273947
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-cyanopyridine-2-carboxamide
CID 71529465
6-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540077

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(3-methoxypropyl)-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-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (CID 162102036) is N-[5-cyano-4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is COCCCc1cc(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-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The InChIKey is JYEAPVWFKYXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4/c1-31-7-8-32(22(34)14-31)13-17-5-6-20(29-19(17)15-33)24(25,26)23(35)30-21-10-16(4-3-9-36-2)18(11-27)12-28-21/h5-6,10,12,15H,3-4,7-9,13-14H2,1-2H3,(H,28,30,35).
What are the key properties of N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide has a molecular weight of 500.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(3-methoxypropyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162102036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).