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

C26H29ClF3N5O3 — CID 135905452

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;hydrochloride
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.Cl
InChIInChI=1S/C26H28F3N5O3.ClH/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;1H/t19-,23+;/m0./s1
InChIKeyRSKJRPXLERCJGY-ADMBKAPUSA-N
MW552.00 g/mol
LogP4.69
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;hydrochloride

[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 135905452) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 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;hydrochloride.

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;hydrochloride
PubChem CID135905452
Molecular FormulaC26H29ClF3N5O3
Molecular Weight552.00 g/mol
Exact Mass551.19
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;hydrochloride
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.Cl
InChIInChI=1S/C26H28F3N5O3.ClH/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;1H/t19-,23+;/m0./s1
InChIKeyRSKJRPXLERCJGY-ADMBKAPUSA-N
XLogP4.69
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 54.69
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 135905452) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.Cl.
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;hydrochloride?
The InChIKey is RSKJRPXLERCJGY-ADMBKAPUSA-N. The full InChI is InChI=1S/C26H28F3N5O3.ClH/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;1H/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;hydrochloride?
[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 552.00 g/mol, XLogP of 4.69, 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;hydrochloride is sourced from PubChem (CID 135905452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).