N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide

C27H31F3N4O2 — CID 170330826

About N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide

N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide (PubChem CID 170330826) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide
• PubChem CID: 170330826
• Molecular Formula: C27H31F3N4O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide
• SMILES: CN(C(=O)C1CC2(CCC(=O)N2)C1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
• InChI: InChI=1S/C27H31F3N4O2/c1-25(2)19-7-5-4-6-16(19)12-21(25)32-18-8-9-20(31-15-18)23(27(28,29)30)34(3)24(36)17-13-26(14-17)11-10-22(35)33-26/h4-9,15,17,21,23,32H,10-14H2,1-3H3,(H,33,35)/t17?,21?,23-,26?/m0/s1
• InChIKey: ZZESLHVFZZZUQN-RGMIHLQNSA-N
• XLogP: 4.52
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide (CID 170330826) is N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide is CN(C(=O)C1CC2(CCC(=O)N2)C1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cn1)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide?

The InChIKey is ZZESLHVFZZZUQN-RGMIHLQNSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-25(2)19-7-5-4-6-16(19)12-21(25)32-18-8-9-20(31-15-18)23(27(28,29)30)34(3)24(36)17-13-26(14-17)11-10-22(35)33-26/h4-9,15,17,21,23,32H,10-14H2,1-3H3,(H,33,35)/t17?,21?,23-,26?/m0/s1.

What are the key properties of N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide?

N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 170330826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).