[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride

C28H33ClF3N5O3 — CID 136634282

IUPAC[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5C[C@H](C)NC[C@H]5C)c(F)c4)cc3N2)cc1OC.Cl
InChIInChI=1S/C28H32F3N5O3.ClH/c1-15-14-35(16(2)13-32-15)28(37)19-7-5-17(9-20(19)29)22-12-26-33-21(11-23(27(30)31)36(26)34-22)18-6-8-24(38-3)25(10-18)39-4;/h5-10,12,15-16,21,23,27,32-33H,11,13-14H2,1-4H3;1H/t15-,16+,21?,23?;/m0./s1
InChIKeyPJZRTRDSRANZNY-LZXFIIPRSA-N
MW580.05 g/mol
LogP5.31
Rot. Bonds6

About [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride

[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 136634282) has the molecular formula C28H33ClF3N5O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride
PubChem CID136634282
Molecular FormulaC28H33ClF3N5O3
Molecular Weight580.05 g/mol
Exact Mass579.22
IUPAC Name[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5C[C@H](C)NC[C@H]5C)c(F)c4)cc3N2)cc1OC.Cl
InChIInChI=1S/C28H32F3N5O3.ClH/c1-15-14-35(16(2)13-32-15)28(37)19-7-5-17(9-20(19)29)22-12-26-33-21(11-23(27(30)31)36(26)34-22)18-6-8-24(38-3)25(10-18)39-4;/h5-10,12,15-16,21,23,27,32-33H,11,13-14H2,1-4H3;1H/t15-,16+,21?,23?;/m0./s1
InChIKeyPJZRTRDSRANZNY-LZXFIIPRSA-N
XLogP5.31
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.05
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride (CID 136634282) is [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5C[C@H](C)NC[C@H]5C)c(F)c4)cc3N2)cc1OC.Cl.
What is the InChIKey of [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is PJZRTRDSRANZNY-LZXFIIPRSA-N. The full InChI is InChI=1S/C28H32F3N5O3.ClH/c1-15-14-35(16(2)13-32-15)28(37)19-7-5-17(9-20(19)29)22-12-26-33-21(11-23(27(30)31)36(26)34-22)18-6-8-24(38-3)25(10-18)39-4;/h5-10,12,15-16,21,23,27,32-33H,11,13-14H2,1-4H3;1H/t15-,16+,21?,23?;/m0./s1.
What are the key properties of [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride?
[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 580.05 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 136634282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).