[7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone

C35H40Cl2FN7O2 — CID 142067360

About [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone (PubChem CID 142067360) has the molecular formula C35H40Cl2FN7O2 and a molecular weight of 680.66 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 142067360
• Molecular Formula: C35H40Cl2FN7O2
• Molecular Weight: 680.66 g/mol
• Exact Mass: 679.26
• IUPAC Name: [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone
• SMILES: CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(=O)N3CCC[C@H]3CCN3CCCC3)cc2N1
• InChI: InChI=1S/C35H40Cl2FN7O2/c1-23-32(35(47)43-19-17-42(18-20-43)26-9-7-25(38)8-10-26)33(24-6-11-28(36)29(37)21-24)45-31(39-23)22-30(40-45)34(46)44-15-4-5-27(44)12-16-41-13-2-3-14-41/h6-11,21-22,27,33,39H,2-5,12-20H2,1H3/t27-,33?/m0/s1
• InChIKey: KLLSVOOXXFUEFD-GFDSEFBSSA-N
• XLogP: 6.06
• TPSA: 76.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone (CID 142067360) is [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(=O)N3CCC[C@H]3CCN3CCCC3)cc2N1.

What is the InChIKey of [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?

The InChIKey is KLLSVOOXXFUEFD-GFDSEFBSSA-N. The full InChI is InChI=1S/C35H40Cl2FN7O2/c1-23-32(35(47)43-19-17-42(18-20-43)26-9-7-25(38)8-10-26)33(24-6-11-28(36)29(37)21-24)45-31(39-23)22-30(40-45)34(46)44-15-4-5-27(44)12-16-41-13-2-3-14-41/h6-11,21-22,27,33,39H,2-5,12-20H2,1H3/t27-,33?/m0/s1.

What are the key properties of [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?

[7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 680.66 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142067360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).