methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C31H43F3N6O3 — CID 177322682

IUPACmethyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NCC4CCC(C(F)(F)F)CC4)c(C(C)C)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C31H43F3N6O3/c1-18(2)26-27(35-15-21-8-10-22(11-9-21)31(32,33)34)36-16-23(38-26)28(41)40-13-12-39(17-30(40,5)6)24-14-19(3)25(20(4)37-24)29(42)43-7/h14,16,18,21-22H,8-13,15,17H2,1-7H3,(H,35,36)
InChIKeyHHHVURGUMKNMDV-UHFFFAOYSA-N
MW604.72 g/mol
LogP5.92
Rot. Bonds7

About methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322682) has the molecular formula C31H43F3N6O3 and a molecular weight of 604.72 g/mol. Its IUPAC name is methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322682
Molecular FormulaC31H43F3N6O3
Molecular Weight604.72 g/mol
Exact Mass604.33
IUPAC Namemethyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NCC4CCC(C(F)(F)F)CC4)c(C(C)C)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C31H43F3N6O3/c1-18(2)26-27(35-15-21-8-10-22(11-9-21)31(32,33)34)36-16-23(38-26)28(41)40-13-12-39(17-30(40,5)6)24-14-19(3)25(20(4)37-24)29(42)43-7/h14,16,18,21-22H,8-13,15,17H2,1-7H3,(H,35,36)
InChIKeyHHHVURGUMKNMDV-UHFFFAOYSA-N
XLogP5.92
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322682) is methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NCC4CCC(C(F)(F)F)CC4)c(C(C)C)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is HHHVURGUMKNMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N6O3/c1-18(2)26-27(35-15-21-8-10-22(11-9-21)31(32,33)34)36-16-23(38-26)28(41)40-13-12-39(17-30(40,5)6)24-14-19(3)25(20(4)37-24)29(42)43-7/h14,16,18,21-22H,8-13,15,17H2,1-7H3,(H,35,36).
What are the key properties of methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 604.72 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).