4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride

C27H31ClF3N5O3 — CID 139666864

About 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride

4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride (PubChem CID 139666864) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 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-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride
• PubChem CID: 139666864
• Molecular Formula: C27H31ClF3N5O3
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride
• SMILES: COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N[C@H]5CCCNC5)c(F)c4)cc3N2)cc1OC.Cl
• InChI: InChI=1S/C27H30F3N5O3.ClH/c1-37-23-8-6-16(11-24(23)38-2)20-12-22(26(29)30)35-25(33-20)13-21(34-35)15-5-7-18(19(28)10-15)27(36)32-17-4-3-9-31-14-17;/h5-8,10-11,13,17,20,22,26,31,33H,3-4,9,12,14H2,1-2H3,(H,32,36);1H/t17-,20?,22?;/m0./s1
• InChIKey: BRHNRYASOWHFEX-AROHYIKFSA-N
• XLogP: 4.97
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride?

The IUPAC name of 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride (CID 139666864) is 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;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-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride?

The canonical SMILES for 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N[C@H]5CCCNC5)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-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride?

The InChIKey is BRHNRYASOWHFEX-AROHYIKFSA-N. The full InChI is InChI=1S/C27H30F3N5O3.ClH/c1-37-23-8-6-16(11-24(23)38-2)20-12-22(26(29)30)35-25(33-20)13-21(34-35)15-5-7-18(19(28)10-15)27(36)32-17-4-3-9-31-14-17;/h5-8,10-11,13,17,20,22,26,31,33H,3-4,9,12,14H2,1-2H3,(H,32,36);1H/t17-,20?,22?;/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-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride?

4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride has a molecular weight of 566.02 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 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-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 139666864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).