N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)

C26H33F6N5O6 — CID 155865938

About N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865938) has the molecular formula C26H33F6N5O6 and a molecular weight of 625.57 g/mol. Its IUPAC name is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865938
• Molecular Formula: C26H33F6N5O6
• Molecular Weight: 625.57 g/mol
• Exact Mass: 625.23
• IUPAC Name: N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(CCC(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H31N5O2.2C2HF3O2/c1-25-10-12-26(13-11-25)9-7-21(28)23-15-20-22-19(8-14-29-20)17-27(24-22)16-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2-6,17,20H,7-16H2,1H3,(H,23,28);2*(H,6,7)
• InChIKey: FPDYEIRCCNZOND-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 155865938) is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCC(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FPDYEIRCCNZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.2C2HF3O2/c1-25-10-12-26(13-11-25)9-7-21(28)23-15-20-22-19(8-14-29-20)17-27(24-22)16-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2-6,17,20H,7-16H2,1H3,(H,23,28);2*(H,6,7).

What are the key properties of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)?

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).