N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide

C55H50Cl3F4N9O3 — CID 89157261

IUPACN-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cncc(Cl)c2)cn1)C1(C(F)(F)F)CC1.CN(C(=O)c1ncc(C#Cc2cncc(Cl)c2)cc1F)C(C)(C)C.Cc1cc(C#Cc2cncc(Cl)c2)cnc1C(=O)N(C)C(C)(C)C
InChIInChI=1S/C19H20ClN3O.C18H13ClF3N3O.C18H17ClFN3O/c1-13-8-14(6-7-15-9-16(20)12-21-10-15)11-22-17(13)18(24)23(5)19(2,3)4;1-25(17(6-7-17)18(20,21)22)16(26)15-5-4-12(10-24-15)2-3-13-8-14(19)11-23-9-13;1-18(2,3)23(4)17(24)16-15(20)8-13(10-22-16)6-5-12-7-14(19)11-21-9-12/h8-12H,1-5H3;4-5,8-11H,6-7H2,1H3;7-11H,1-4H3
InChIKeyDNEVYEFWMQSLIS-UHFFFAOYSA-N
MW1067.42 g/mol
LogP10.94
Rot. Bonds4

About N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide

N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide (PubChem CID 89157261) has the molecular formula C55H50Cl3F4N9O3 and a molecular weight of 1067.42 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
PubChem CID89157261
Molecular FormulaC55H50Cl3F4N9O3
Molecular Weight1067.42 g/mol
Exact Mass1065.30
IUPAC NameN-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cncc(Cl)c2)cn1)C1(C(F)(F)F)CC1.CN(C(=O)c1ncc(C#Cc2cncc(Cl)c2)cc1F)C(C)(C)C.Cc1cc(C#Cc2cncc(Cl)c2)cnc1C(=O)N(C)C(C)(C)C
InChIInChI=1S/C19H20ClN3O.C18H13ClF3N3O.C18H17ClFN3O/c1-13-8-14(6-7-15-9-16(20)12-21-10-15)11-22-17(13)18(24)23(5)19(2,3)4;1-25(17(6-7-17)18(20,21)22)16(26)15-5-4-12(10-24-15)2-3-13-8-14(19)11-23-9-13;1-18(2,3)23(4)17(24)16-15(20)8-13(10-22-16)6-5-12-7-14(19)11-21-9-12/h8-12H,1-5H3;4-5,8-11H,6-7H2,1H3;7-11H,1-4H3
InChIKeyDNEVYEFWMQSLIS-UHFFFAOYSA-N
XLogP10.94
TPSA138.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.42
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide (CID 89157261) is N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide is CN(C(=O)c1ccc(C#Cc2cncc(Cl)c2)cn1)C1(C(F)(F)F)CC1.CN(C(=O)c1ncc(C#Cc2cncc(Cl)c2)cc1F)C(C)(C)C.Cc1cc(C#Cc2cncc(Cl)c2)cnc1C(=O)N(C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
The InChIKey is DNEVYEFWMQSLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O.C18H13ClF3N3O.C18H17ClFN3O/c1-13-8-14(6-7-15-9-16(20)12-21-10-15)11-22-17(13)18(24)23(5)19(2,3)4;1-25(17(6-7-17)18(20,21)22)16(26)15-5-4-12(10-24-15)2-3-13-8-14(19)11-23-9-13;1-18(2,3)23(4)17(24)16-15(20)8-13(10-22-16)6-5-12-7-14(19)11-21-9-12/h8-12H,1-5H3;4-5,8-11H,6-7H2,1H3;7-11H,1-4H3.
What are the key properties of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide has a molecular weight of 1067.42 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-3-fluoro-N-methylpyridine-2-carboxamide;5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 89157261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).