[3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone

C37H38F2N10O2 — CID 166353858

IUPAC[3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCOc1nccc(N(C)c2ccc(C)c(-c3cn(CC4CCN(C(=O)c5cc(-c6cnn(C)c6)nc6c(C)c(C)ccc56)CC4(F)F)nn3)c2)n1
InChIInChI=1S/C37H38F2N10O2/c1-22-8-10-28-30(16-31(42-34(28)24(22)3)25-17-41-46(4)18-25)35(50)48-14-12-26(37(38,39)21-48)19-49-20-32(44-45-49)29-15-27(9-7-23(29)2)47(5)33-11-13-40-36(43-33)51-6/h7-11,13,15-18,20,26H,12,14,19,21H2,1-6H3
InChIKeyYNAOFKGEVYHDCF-UHFFFAOYSA-N
MW692.78 g/mol
LogP6.18
Rot. Bonds8

About [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone

[3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 166353858) has the molecular formula C37H38F2N10O2 and a molecular weight of 692.78 g/mol. Its IUPAC name is [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID166353858
Molecular FormulaC37H38F2N10O2
Molecular Weight692.78 g/mol
Exact Mass692.31
IUPAC Name[3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCOc1nccc(N(C)c2ccc(C)c(-c3cn(CC4CCN(C(=O)c5cc(-c6cnn(C)c6)nc6c(C)c(C)ccc56)CC4(F)F)nn3)c2)n1
InChIInChI=1S/C37H38F2N10O2/c1-22-8-10-28-30(16-31(42-34(28)24(22)3)25-17-41-46(4)18-25)35(50)48-14-12-26(37(38,39)21-48)19-49-20-32(44-45-49)29-15-27(9-7-23(29)2)47(5)33-11-13-40-36(43-33)51-6/h7-11,13,15-18,20,26H,12,14,19,21H2,1-6H3
InChIKeyYNAOFKGEVYHDCF-UHFFFAOYSA-N
XLogP6.18
TPSA119.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone (CID 166353858) is [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone is COc1nccc(N(C)c2ccc(C)c(-c3cn(CC4CCN(C(=O)c5cc(-c6cnn(C)c6)nc6c(C)c(C)ccc56)CC4(F)F)nn3)c2)n1.
What is the InChIKey of [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is YNAOFKGEVYHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N10O2/c1-22-8-10-28-30(16-31(42-34(28)24(22)3)25-17-41-46(4)18-25)35(50)48-14-12-26(37(38,39)21-48)19-49-20-32(44-45-49)29-15-27(9-7-23(29)2)47(5)33-11-13-40-36(43-33)51-6/h7-11,13,15-18,20,26H,12,14,19,21H2,1-6H3.
What are the key properties of [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
[3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 692.78 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 166353858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).