ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H38N8O3 — CID 121434881

IUPACethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCCC5c5cc(N(C)C)cc(C)n5)cc4)nc23)CC1
InChIInChI=1S/C33H38N8O3/c1-5-44-33(43)39-18-14-23(15-19-39)27-8-6-17-41-30(27)36-32(37-41)35-25-12-10-24(11-13-25)31(42)40-16-7-9-29(40)28-21-26(38(3)4)20-22(2)34-28/h6,8,10-14,17,20-21,29H,5,7,9,15-16,18-19H2,1-4H3,(H,35,37)
InChIKeyGITXRGPJDFTYCL-UHFFFAOYSA-N
MW594.72 g/mol
LogP5.47
Rot. Bonds7

About ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434881) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID121434881
Molecular FormulaC33H38N8O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Nameethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCCC5c5cc(N(C)C)cc(C)n5)cc4)nc23)CC1
InChIInChI=1S/C33H38N8O3/c1-5-44-33(43)39-18-14-23(15-19-39)27-8-6-17-41-30(27)36-32(37-41)35-25-12-10-24(11-13-25)31(42)40-16-7-9-29(40)28-21-26(38(3)4)20-22(2)34-28/h6,8,10-14,17,20-21,29H,5,7,9,15-16,18-19H2,1-4H3,(H,35,37)
InChIKeyGITXRGPJDFTYCL-UHFFFAOYSA-N
XLogP5.47
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434881) is ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCCC5c5cc(N(C)C)cc(C)n5)cc4)nc23)CC1.
What is the InChIKey of ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GITXRGPJDFTYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-5-44-33(43)39-18-14-23(15-19-39)27-8-6-17-41-30(27)36-32(37-41)35-25-12-10-24(11-13-25)31(42)40-16-7-9-29(40)28-21-26(38(3)4)20-22(2)34-28/h6,8,10-14,17,20-21,29H,5,7,9,15-16,18-19H2,1-4H3,(H,35,37).
What are the key properties of ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 594.72 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[2-[4-(dimethylamino)-6-methyl-2-pyridinyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).