[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C28H33F4N5O — CID 135896457

IUPAC[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H33F4N5O/c29-21-3-1-20(2-4-21)22-12-24(28(30,31)32)37-25(33-22)13-23(34-37)26(38)35-5-7-36(8-6-35)27-14-17-9-18(15-27)11-19(10-17)16-27/h1-4,13,17-19,22,24,33H,5-12,14-16H2/t17?,18?,19?,22-,24+,27?/m1/s1
InChIKeySMXGJCRSRYGRBF-XZNUUDFLSA-N
MW531.60 g/mol
LogP5.41
Rot. Bonds3

About [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135896457) has the molecular formula C28H33F4N5O and a molecular weight of 531.60 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135896457
Molecular FormulaC28H33F4N5O
Molecular Weight531.60 g/mol
Exact Mass531.26
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H33F4N5O/c29-21-3-1-20(2-4-21)22-12-24(28(30,31)32)37-25(33-22)13-23(34-37)26(38)35-5-7-36(8-6-35)27-14-17-9-18(15-27)11-19(10-17)16-27/h1-4,13,17-19,22,24,33H,5-12,14-16H2/t17?,18?,19?,22-,24+,27?/m1/s1
InChIKeySMXGJCRSRYGRBF-XZNUUDFLSA-N
XLogP5.41
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone 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

[4-(1-adamantyl)piperazin-1-yl]-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4917212
[4-(1-adamantyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4917119
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903
[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135896448
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 3134054
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4177651
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
[(5S,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 136852728
[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 136852726
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 135545753

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135896457) is [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is SMXGJCRSRYGRBF-XZNUUDFLSA-N. The full InChI is InChI=1S/C28H33F4N5O/c29-21-3-1-20(2-4-21)22-12-24(28(30,31)32)37-25(33-22)13-23(34-37)26(38)35-5-7-36(8-6-35)27-14-17-9-18(15-27)11-19(10-17)16-27/h1-4,13,17-19,22,24,33H,5-12,14-16H2/t17?,18?,19?,22-,24+,27?/m1/s1.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 531.60 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135896457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).