N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide

C21H20F4N6O2 — CID 162687311

IUPACN-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cc(C#Cc2nc(F)cc(N3CCN(C)CC3)c2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C21H20F4N6O2/c1-13(32)27-18-11-14(5-6-26-18)3-4-15-19(29-20(33)21(23,24)25)16(12-17(22)28-15)31-9-7-30(2)8-10-31/h5-6,11-12H,7-10H2,1-2H3,(H,29,33)(H,26,27,32)
InChIKeyONAIXPQKIYRVEP-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.23
Rot. Bonds3

About N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide

N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 162687311) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide
PubChem CID162687311
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC NameN-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cc(C#Cc2nc(F)cc(N3CCN(C)CC3)c2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C21H20F4N6O2/c1-13(32)27-18-11-14(5-6-26-18)3-4-15-19(29-20(33)21(23,24)25)16(12-17(22)28-15)31-9-7-30(2)8-10-31/h5-6,11-12H,7-10H2,1-2H3,(H,29,33)(H,26,27,32)
InChIKeyONAIXPQKIYRVEP-UHFFFAOYSA-N
XLogP2.23
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide
CID 162687353
N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 162687313
tert-butyl N-[4-[2-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]ethynyl]-2-pyridinyl]carbamate
CID 162687476
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
2,2,2-trifluoro-N-(4-methyl-2-pyridinyl)acetamide
CID 3568056
N-[4-[2-[3-amino-4-(2-hydroxyethyl)-2-pyridinyl]ethynyl]-2-pyridinyl]acetamide
CID 121437540
N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide
CID 121411827
ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate
CID 121412014
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
CID 175990740
1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-quinolin-6-ylurea
CID 54145553
5-methyl-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-imidazole-4-carboxamide
CID 138030706

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide (CID 162687311) is N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide is CC(=O)Nc1cc(C#Cc2nc(F)cc(N3CCN(C)CC3)c2NC(=O)C(F)(F)F)ccn1.
What is the InChIKey of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide?
The InChIKey is ONAIXPQKIYRVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c1-13(32)27-18-11-14(5-6-26-18)3-4-15-19(29-20(33)21(23,24)25)16(12-17(22)28-15)31-9-7-30(2)8-10-31/h5-6,11-12H,7-10H2,1-2H3,(H,29,33)(H,26,27,32).
What are the key properties of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide?
N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 464.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162687311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).