N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide

C27H24ClN5O — CID 175369893

IUPACN-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide
SMILESCCNc1ncc(-c2cnn(C)c2)cc1C#Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C27H24ClN5O/c1-4-29-26-20(14-22(15-30-26)23-16-31-33(3)17-23)8-7-19-13-21(6-5-18(19)2)27(34)32-25-11-9-24(28)10-12-25/h5-6,9-17H,4H2,1-3H3,(H,29,30)(H,32,34)
InChIKeyQPGRDSSZURIOBM-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.53
Rot. Bonds5

About N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide

N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide (PubChem CID 175369893) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide
PubChem CID175369893
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC NameN-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide
SMILESCCNc1ncc(-c2cnn(C)c2)cc1C#Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C27H24ClN5O/c1-4-29-26-20(14-22(15-30-26)23-16-31-33(3)17-23)8-7-19-13-21(6-5-18(19)2)27(34)32-25-11-9-24(28)10-12-25/h5-6,9-17H,4H2,1-3H3,(H,29,30)(H,32,34)
InChIKeyQPGRDSSZURIOBM-UHFFFAOYSA-N
XLogP5.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567210
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide
CID 154640626
N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide
CID 72547161
3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 154640524
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 11675382
ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
N-(3-chloro-4-methylphenyl)-6-(ethylamino)pyridine-3-carboxamide
CID 62184769
N-(5-chloro-2-methylphenyl)-4-(ethylamino)benzamide
CID 62185728

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide?
The IUPAC name of N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide (CID 175369893) is N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide is CCNc1ncc(-c2cnn(C)c2)cc1C#Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1C.
What is the InChIKey of N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide?
The InChIKey is QPGRDSSZURIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-4-29-26-20(14-22(15-30-26)23-16-31-33(3)17-23)8-7-19-13-21(6-5-18(19)2)27(34)32-25-11-9-24(28)10-12-25/h5-6,9-17H,4H2,1-3H3,(H,29,30)(H,32,34).
What are the key properties of N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide?
N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide has a molecular weight of 469.98 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 175369893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).