N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H28BrF6N5O6 — CID 73099472

About N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 73099472) has the molecular formula C29H28BrF6N5O6 and a molecular weight of 736.46 g/mol. Its IUPAC name is N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 73099472
• Molecular Formula: C29H28BrF6N5O6
• Molecular Weight: 736.46 g/mol
• Exact Mass: 735.11
• IUPAC Name: N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cncc(Br)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26BrN5O2.2C2HF3O2/c26-21-14-22(16-27-15-21)31-17-29-24(33)25(31)7-10-30(11-8-25)12-9-28-23(32)20-6-5-18-3-1-2-4-19(18)13-20;2*3-2(4,5)1(6)7/h1-6,13-16H,7-12,17H2,(H,28,32)(H,29,33);2*(H,6,7)
• InChIKey: XXUABLHUSHRWIF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 152.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 73099472) is N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cncc(Br)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XXUABLHUSHRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2.2C2HF3O2/c26-21-14-22(16-27-15-21)31-17-29-24(33)25(31)7-10-30(11-8-25)12-9-28-23(32)20-6-5-18-3-1-2-4-19(18)13-20;2*3-2(4,5)1(6)7/h1-6,13-16H,7-12,17H2,(H,28,32)(H,29,33);2*(H,6,7).

What are the key properties of N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 736.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(5-bromo-3-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 73099472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).