2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one

C31H39ClFN7OS — CID 167808029

IUPAC2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1nn(Cc2cn(CC3(C(C)C)CCCN(C(=O)C(C)(C)c4csc(-c5c(F)cccc5Cl)n4)C3)nn2)c(C)c1C
InChIInChI=1S/C31H39ClFN7OS/c1-19(2)31(18-39-14-23(35-37-39)15-40-22(5)20(3)21(4)36-40)12-9-13-38(17-31)29(41)30(6,7)26-16-42-28(34-26)27-24(32)10-8-11-25(27)33/h8,10-11,14,16,19H,9,12-13,15,17-18H2,1-7H3
InChIKeyGBOWHDLBMJLHOA-UHFFFAOYSA-N
MW612.22 g/mol
LogP6.61
Rot. Bonds8

About 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one

2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 167808029) has the molecular formula C31H39ClFN7OS and a molecular weight of 612.22 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID167808029
Molecular FormulaC31H39ClFN7OS
Molecular Weight612.22 g/mol
Exact Mass611.26
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1nn(Cc2cn(CC3(C(C)C)CCCN(C(=O)C(C)(C)c4csc(-c5c(F)cccc5Cl)n4)C3)nn2)c(C)c1C
InChIInChI=1S/C31H39ClFN7OS/c1-19(2)31(18-39-14-23(35-37-39)15-40-22(5)20(3)21(4)36-40)12-9-13-38(17-31)29(41)30(6,7)26-16-42-28(34-26)27-24(32)10-8-11-25(27)33/h8,10-11,14,16,19H,9,12-13,15,17-18H2,1-7H3
InChIKeyGBOWHDLBMJLHOA-UHFFFAOYSA-N
XLogP6.61
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.22
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 167808029) is 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one is Cc1nn(Cc2cn(CC3(C(C)C)CCCN(C(=O)C(C)(C)c4csc(-c5c(F)cccc5Cl)n4)C3)nn2)c(C)c1C.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is GBOWHDLBMJLHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN7OS/c1-19(2)31(18-39-14-23(35-37-39)15-40-22(5)20(3)21(4)36-40)12-9-13-38(17-31)29(41)30(6,7)26-16-42-28(34-26)27-24(32)10-8-11-25(27)33/h8,10-11,14,16,19H,9,12-13,15,17-18H2,1-7H3.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 612.22 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167808029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).