2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H33F6N5O5 — CID 171930396

About 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171930396) has the molecular formula C32H33F6N5O5 and a molecular weight of 681.63 g/mol. Its IUPAC name is 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171930396
• Molecular Formula: C32H33F6N5O5
• Molecular Weight: 681.63 g/mol
• Exact Mass: 681.24
• IUPAC Name: 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CC[C@@H](NCc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31N5O.2C2HF3O2/c1-32-15-14-26(23(18-32)16-20-6-3-2-4-7-20)30-17-21-10-12-24(13-11-21)33-19-22-8-5-9-25(28(29)34)27(22)31-33;2*3-2(4,5)1(6)7/h2-13,19,23,26,30H,14-18H2,1H3,(H2,29,34);2*(H,6,7)/t23-,26+;;/m0../s1
• InChIKey: HITJBUGUDRKQCP-PYCDLUKNSA-N
• XLogP: 5.04
• TPSA: 150.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171930396) is 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CC[C@@H](NCc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)[C@@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HITJBUGUDRKQCP-PYCDLUKNSA-N. The full InChI is InChI=1S/C28H31N5O.2C2HF3O2/c1-32-15-14-26(23(18-32)16-20-6-3-2-4-7-20)30-17-21-10-12-24(13-11-21)33-19-22-8-5-9-25(28(29)34)27(22)31-33;2*3-2(4,5)1(6)7/h2-13,19,23,26,30H,14-18H2,1H3,(H2,29,34);2*(H,6,7)/t23-,26+;;/m0../s1.

What are the key properties of 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 681.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171930396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).