tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate

C30H37F3N6O4 — CID 141496833

IUPACtert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(Cc4ccnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3N2)cc1OC
InChIInChI=1S/C30H37F3N6O4/c1-29(2,3)43-28(40)38-12-10-37(11-13-38)26-15-19(8-9-34-26)14-21-17-27-35-22(18-25(30(31,32)33)39(27)36-21)20-6-7-23(41-4)24(16-20)42-5/h6-9,15-17,22,25,35H,10-14,18H2,1-5H3
InChIKeyWGQOEBPAPGRCTH-UHFFFAOYSA-N
MW602.66 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 141496833) has the molecular formula C30H37F3N6O4 and a molecular weight of 602.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID141496833
Molecular FormulaC30H37F3N6O4
Molecular Weight602.66 g/mol
Exact Mass602.28
IUPAC Nametert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(Cc4ccnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3N2)cc1OC
InChIInChI=1S/C30H37F3N6O4/c1-29(2,3)43-28(40)38-12-10-37(11-13-38)26-15-19(8-9-34-26)14-21-17-27-35-22(18-25(30(31,32)33)39(27)36-21)20-6-7-23(41-4)24(16-20)42-5/h6-9,15-17,22,25,35H,10-14,18H2,1-5H3
InChIKeyWGQOEBPAPGRCTH-UHFFFAOYSA-N
XLogP5.60
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
3-(3,4-dimethoxy-phenyl)-N-tetra-hydropyran-4-yl-imidazo[1,2-b]pyridazin-6-amine
CID 45489167
3-(3,4-dimethoxy-phenyl)-N-propyl-imidazo[1,2-b]pyridazin-6-amine
CID 58857652
3-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857812
cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217160
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-acetamide
CID 135217202
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217226
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-methyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217280
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530401
Tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate
CID 46231671
3-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-b]pyridazin-8-amine
CID 118737305
N-[2-[[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide
CID 118737309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate (CID 141496833) is tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate is COc1ccc(C2CC(C(F)(F)F)n3nc(Cc4ccnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3N2)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WGQOEBPAPGRCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O4/c1-29(2,3)43-28(40)38-12-10-37(11-13-38)26-15-19(8-9-34-26)14-21-17-27-35-22(18-25(30(31,32)33)39(27)36-21)20-6-7-23(41-4)24(16-20)42-5/h6-9,15-17,22,25,35H,10-14,18H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 602.66 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 141496833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).