N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide

C28H35F3N4O2 — CID 170331007

About N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide

N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 170331007) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 170331007
• Molecular Formula: C28H35F3N4O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide
• SMILES: CN(C(=O)C1CC2(CCN2CCO)C1)C(c1ccc(NC2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
• InChI: InChI=1S/C28H35F3N4O2/c1-26(2)21-7-5-4-6-18(21)14-23(26)33-20-8-9-22(32-17-20)24(28(29,30)31)34(3)25(37)19-15-27(16-19)10-11-35(27)12-13-36/h4-9,17,19,23-24,33,36H,10-16H2,1-3H3
• InChIKey: PIIUAMPVJSJVNE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide (CID 170331007) is N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide is CN(C(=O)C1CC2(CCN2CCO)C1)C(c1ccc(NC2Cc3ccccc3C2(C)C)cn1)C(F)(F)F.

What is the InChIKey of N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide?

The InChIKey is PIIUAMPVJSJVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-26(2)21-7-5-4-6-18(21)14-23(26)33-20-8-9-22(32-17-20)24(28(29,30)31)34(3)25(37)19-15-27(16-19)10-11-35(27)12-13-36/h4-9,17,19,23-24,33,36H,10-16H2,1-3H3.

What are the key properties of N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide?

N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 170331007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).