tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide

C77H72N12O5 — CID 158813378

IUPACtert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
SMILESCc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cn3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1
InChIInChI=1S/C29H32N4O3.2C24H20N4O/c1-20-17-24(11-14-30-20)22-7-5-21(6-8-22)18-27(34)32-25-9-10-26(31-19-25)23-12-15-33(16-13-23)28(35)36-29(2,3)4;1-17-13-20(10-12-26-17)19-6-4-18(5-7-19)14-24(29)28-23-9-8-22(16-27-23)21-3-2-11-25-15-21;1-17-14-20(11-13-25-17)19-7-5-18(6-8-19)15-24(29)28-23-10-9-21(16-27-23)22-4-2-3-12-26-22/h5-12,14,17,19H,13,15-16,18H2,1-4H3,(H,32,34);2-13,15-16H,14H2,1H3,(H,27,28,29);2-14,16H,15H2,1H3,(H,27,28,29)
InChIKeyIUYRQTUGCDBYFZ-UHFFFAOYSA-N
MW1245.50 g/mol
LogP15.05
Rot. Bonds15

About tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide

tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide (PubChem CID 158813378) has the molecular formula C77H72N12O5 and a molecular weight of 1245.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
PubChem CID158813378
Molecular FormulaC77H72N12O5
Molecular Weight1245.50 g/mol
Exact Mass1244.57
IUPAC Nametert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
SMILESCc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cn3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1
InChIInChI=1S/C29H32N4O3.2C24H20N4O/c1-20-17-24(11-14-30-20)22-7-5-21(6-8-22)18-27(34)32-25-9-10-26(31-19-25)23-12-15-33(16-13-23)28(35)36-29(2,3)4;1-17-13-20(10-12-26-17)19-6-4-18(5-7-19)14-24(29)28-23-9-8-22(16-27-23)21-3-2-11-25-15-21;1-17-14-20(11-13-25-17)19-7-5-18(6-8-19)15-24(29)28-23-10-9-21(16-27-23)22-4-2-3-12-26-22/h5-12,14,17,19H,13,15-16,18H2,1-4H3,(H,32,34);2-13,15-16H,14H2,1H3,(H,27,28,29);2-14,16H,15H2,1H3,(H,27,28,29)
InChIKeyIUYRQTUGCDBYFZ-UHFFFAOYSA-N
XLogP15.05
TPSA219.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.50
LogP ≤ 515.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide?
The IUPAC name of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide (CID 158813378) is tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide.
What is the SMILES notation for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide?
The canonical SMILES for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide is Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cn3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1.
What is the InChIKey of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide?
The InChIKey is IUYRQTUGCDBYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.2C24H20N4O/c1-20-17-24(11-14-30-20)22-7-5-21(6-8-22)18-27(34)32-25-9-10-26(31-19-25)23-12-15-33(16-13-23)28(35)36-29(2,3)4;1-17-13-20(10-12-26-17)19-6-4-18(5-7-19)14-24(29)28-23-9-8-22(16-27-23)21-3-2-11-25-15-21;1-17-14-20(11-13-25-17)19-7-5-18(6-8-19)15-24(29)28-23-10-9-21(16-27-23)22-4-2-3-12-26-22/h5-12,14,17,19H,13,15-16,18H2,1-4H3,(H,32,34);2-13,15-16H,14H2,1H3,(H,27,28,29);2-14,16H,15H2,1H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide?
tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide has a molecular weight of 1245.50 g/mol, XLogP of 15.05, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 158813378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).