tert-butyl 4-[5-[[(5S,7R)-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 141496828

IUPACtert-butyl 4-[5-[[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(Cc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc3N2)cc1OC
InChIInChI=1S/C30H37F3N6O4/c1-29(2,3)43-28(40)38-12-10-37(11-13-38)26-9-6-19(18-34-26)14-21-16-27-35-22(17-25(30(31,32)33)39(27)36-21)20-7-8-23(41-4)24(15-20)42-5/h6-9,15-16,18,22,25,35H,10-14,17H2,1-5H3/t22-,25+/m0/s1
InChIKeyIWJFBGYVYOGJIJ-WIOPSUGQSA-N
MW602.66 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl 4-[5-[[(5S,7R)-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-[5-[[(5S,7R)-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 141496828) has the molecular formula C30H37F3N6O4 and a molecular weight of 602.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(5S,7R)-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-[5-[[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID141496828
Molecular FormulaC30H37F3N6O4
Molecular Weight602.66 g/mol
Exact Mass602.28
IUPAC Nametert-butyl 4-[5-[[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(Cc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc3N2)cc1OC
InChIInChI=1S/C30H37F3N6O4/c1-29(2,3)43-28(40)38-12-10-37(11-13-38)26-9-6-19(18-34-26)14-21-16-27-35-22(17-25(30(31,32)33)39(27)36-21)20-7-8-23(41-4)24(15-20)42-5/h6-9,15-16,18,22,25,35H,10-14,17H2,1-5H3/t22-,25+/m0/s1
InChIKeyIWJFBGYVYOGJIJ-WIOPSUGQSA-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-[5-[[(5S,7R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 163279041
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-dimethoxyphenyl)-N-methyl-6-imidazo[1,2-b]pyridazinamine
CID 46948099
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
benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217161
(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217162
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
Phenyl (R)-(1-(3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl)pyrrolidin-3-yl)carbamate
CID 135217203
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(5S,7R)-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-[5-[[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-pyridinyl]piperazine-1-carboxylate (CID 141496828) is tert-butyl 4-[5-[[(5S,7R)-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-[5-[[(5S,7R)-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-[5-[[(5S,7R)-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([C@@H]2C[C@H](C(F)(F)F)n3nc(Cc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc3N2)cc1OC.
What is the InChIKey of tert-butyl 4-[5-[[(5S,7R)-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 IWJFBGYVYOGJIJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H37F3N6O4/c1-29(2,3)43-28(40)38-12-10-37(11-13-38)26-9-6-19(18-34-26)14-21-16-27-35-22(17-25(30(31,32)33)39(27)36-21)20-7-8-23(41-4)24(15-20)42-5/h6-9,15-16,18,22,25,35H,10-14,17H2,1-5H3/t22-,25+/m0/s1.
What are the key properties of tert-butyl 4-[5-[[(5S,7R)-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-[5-[[(5S,7R)-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-[5-[[(5S,7R)-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 141496828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).