N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)

C31H31F8N5O7 — CID 87752728

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87752728) has the molecular formula C31H31F8N5O7 and a molecular weight of 737.60 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87752728
• Molecular Formula: C31H31F8N5O7
• Molecular Weight: 737.60 g/mol
• Exact Mass: 737.21
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCCC1CCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29F2N5O3.2C2HF3O2/c1-34-14-4-5-20(34)11-13-31-25-15-18(10-12-30-25)17-32-22-7-3-2-6-21(22)26(35)33-19-8-9-23-24(16-19)37-27(28,29)36-23;2*3-2(4,5)1(6)7/h2-3,6-10,12,15-16,20,32H,4-5,11,13-14,17H2,1H3,(H,30,31)(H,33,35);2*(H,6,7)
• InChIKey: CEMHGBCUFKMQLL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 162.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.60
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87752728) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) is CN1CCCC1CCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CEMHGBCUFKMQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3.2C2HF3O2/c1-34-14-4-5-20(34)11-13-31-25-15-18(10-12-30-25)17-32-22-7-3-2-6-21(22)26(35)33-19-8-9-23-24(16-19)37-27(28,29)36-23;2*3-2(4,5)1(6)7/h2-3,6-10,12,15-16,20,32H,4-5,11,13-14,17H2,1H3,(H,30,31)(H,33,35);2*(H,6,7).

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 737.60 g/mol, XLogP of 6.43, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87752728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).