2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide

C26H28F3N5O3 — CID 67402493

About 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide

2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (PubChem CID 67402493) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 67402493
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• SMILES: NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C(F)(F)F)cn2)cc1NCC1CC1
• InChI: InChI=1S/C26H28F3N5O3/c27-26(28,29)23(35)16-4-8-22(32-13-16)34-18-5-6-19(34)11-17(10-18)33-25(37)15-3-7-20(24(30)36)21(9-15)31-12-14-1-2-14/h3-4,7-9,13-14,17-19,31H,1-2,5-6,10-12H2,(H2,30,36)(H,33,37)/t17?,18-,19+
• InChIKey: BDKQQDJHSGBXKK-YQQQUEKLSA-N
• XLogP: 3.68
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (CID 67402493) is 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C(F)(F)F)cn2)cc1NCC1CC1.

What is the InChIKey of 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is BDKQQDJHSGBXKK-YQQQUEKLSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c27-26(28,29)23(35)16-4-8-22(32-13-16)34-18-5-6-19(34)11-17(10-18)33-25(37)15-3-7-20(24(30)36)21(9-15)31-12-14-1-2-14/h3-4,7-9,13-14,17-19,31H,1-2,5-6,10-12H2,(H2,30,36)(H,33,37)/t17?,18-,19+.

What are the key properties of 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 67402493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).