2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate

C30H39F3N4O4 — CID 123640872

IUPAC2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCCC(C)CC(C)(C)OC(=O)N1CCC(c2cc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)n3n2)CC1C
InChIInChI=1S/C30H39F3N4O4/c1-8-18(2)17-29(4,5)41-28(38)36-12-11-21(13-19(36)3)23-16-27-34-22(15-26(30(31,32)33)37(27)35-23)20-9-10-24(39-6)25(14-20)40-7/h9-10,14-16,18-19,21H,8,11-13,17H2,1-7H3
InChIKeyXKPRTFSNVZJAIN-UHFFFAOYSA-N
MW576.66 g/mol
LogP7.35
Rot. Bonds8

About 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate

2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 123640872) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID123640872
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCCC(C)CC(C)(C)OC(=O)N1CCC(c2cc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)n3n2)CC1C
InChIInChI=1S/C30H39F3N4O4/c1-8-18(2)17-29(4,5)41-28(38)36-12-11-21(13-19(36)3)23-16-27-34-22(15-26(30(31,32)33)37(27)35-23)20-9-10-24(39-6)25(14-20)40-7/h9-10,14-16,18-19,21H,8,11-13,17H2,1-7H3
InChIKeyXKPRTFSNVZJAIN-UHFFFAOYSA-N
XLogP7.35
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
Pyrazolo[1,5-a]-1,3,5-triazine, 12-42
CID 42618204
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
Methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
5-(3,4-Dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1241324
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](2-methylpiperidin-1-yl)methanone
CID 2872139
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidino)methanone
CID 4422418

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate (CID 123640872) is 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate is CCC(C)CC(C)(C)OC(=O)N1CCC(c2cc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)n3n2)CC1C.
What is the InChIKey of 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is XKPRTFSNVZJAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-8-18(2)17-29(4,5)41-28(38)36-12-11-21(13-19(36)3)23-16-27-34-22(15-26(30(31,32)33)37(27)35-23)20-9-10-24(39-6)25(14-20)40-7/h9-10,14-16,18-19,21H,8,11-13,17H2,1-7H3.
What are the key properties of 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate?
2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 576.66 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhexan-2-yl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 123640872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).