[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone

C26H28F3N5O3 — CID 135905451

IUPAC[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC
InChIInChI=1S/C26H28F3N5O3/c1-36-21-8-7-18(13-22(21)37-2)19-14-23(26(27,28)29)34-24(31-19)15-20(32-34)16-3-5-17(6-4-16)25(35)33-11-9-30-10-12-33/h3-8,13,15,19,23,30-31H,9-12,14H2,1-2H3/t19-,23+/m0/s1
InChIKeyYBAJVMDZJITCEZ-WMZHIEFXSA-N
MW515.54 g/mol
LogP4.27
Rot. Bonds5

About [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone

[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 135905451) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID135905451
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC
InChIInChI=1S/C26H28F3N5O3/c1-36-21-8-7-18(13-22(21)37-2)19-14-23(26(27,28)29)34-24(31-19)15-20(32-34)16-3-5-17(6-4-16)25(35)33-11-9-30-10-12-33/h3-8,13,15,19,23,30-31H,9-12,14H2,1-2H3/t19-,23+/m0/s1
InChIKeyYBAJVMDZJITCEZ-WMZHIEFXSA-N
XLogP4.27
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone (CID 135905451) is [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.
What is the InChIKey of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is YBAJVMDZJITCEZ-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-36-21-8-7-18(13-22(21)37-2)19-14-23(26(27,28)29)34-24(31-19)15-20(32-34)16-3-5-17(6-4-16)25(35)33-11-9-30-10-12-33/h3-8,13,15,19,23,30-31H,9-12,14H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone?
[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 515.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 135905451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).