7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one

C34H35BrN8O4S — CID 155707753

IUPAC7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)N4CCC(O)(Cn5cnn6c(Br)cnc6c5=O)CC4)C(c4ccccc4)C3)s2)cn1
InChIInChI=1S/C34H35BrN8O4S/c1-21-8-9-24(16-36-21)30-39-22(2)28(48-30)32(45)41-13-10-25(26(18-41)23-6-4-3-5-7-23)31(44)40-14-11-34(47,12-15-40)19-42-20-38-43-27(35)17-37-29(43)33(42)46/h3-9,16-17,20,25-26,47H,10-15,18-19H2,1-2H3
InChIKeyCCVHLDLMVFEGIR-UHFFFAOYSA-N
MW731.68 g/mol
LogP4.09
Rot. Bonds6

About 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one

7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155707753) has the molecular formula C34H35BrN8O4S and a molecular weight of 731.68 g/mol. Its IUPAC name is 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155707753
Molecular FormulaC34H35BrN8O4S
Molecular Weight731.68 g/mol
Exact Mass730.17
IUPAC Name7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)N4CCC(O)(Cn5cnn6c(Br)cnc6c5=O)CC4)C(c4ccccc4)C3)s2)cn1
InChIInChI=1S/C34H35BrN8O4S/c1-21-8-9-24(16-36-21)30-39-22(2)28(48-30)32(45)41-13-10-25(26(18-41)23-6-4-3-5-7-23)31(44)40-14-11-34(47,12-15-40)19-42-20-38-43-27(35)17-37-29(43)33(42)46/h3-9,16-17,20,25-26,47H,10-15,18-19H2,1-2H3
InChIKeyCCVHLDLMVFEGIR-UHFFFAOYSA-N
XLogP4.09
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.68
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 155707753) is 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)N4CCC(O)(Cn5cnn6c(Br)cnc6c5=O)CC4)C(c4ccccc4)C3)s2)cn1.
What is the InChIKey of 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CCVHLDLMVFEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN8O4S/c1-21-8-9-24(16-36-21)30-39-22(2)28(48-30)32(45)41-13-10-25(26(18-41)23-6-4-3-5-7-23)31(44)40-14-11-34(47,12-15-40)19-42-20-38-43-27(35)17-37-29(43)33(42)46/h3-9,16-17,20,25-26,47H,10-15,18-19H2,1-2H3.
What are the key properties of 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one?
7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 731.68 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[[4-hydroxy-1-[1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155707753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).