N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide

C30H38F4N6O2 — CID 170948713

About N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide

N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide (PubChem CID 170948713) has the molecular formula C30H38F4N6O2 and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
• PubChem CID: 170948713
• Molecular Formula: C30H38F4N6O2
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.30
• IUPAC Name: N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
• SMILES: Cn1cnnc1C1(c2ccc(F)c(NC(=O)c3cc(CNCC(C)(C)C)cn(CCC(F)(F)F)c3=O)c2)CC(C)(C)C1
• InChI: InChI=1S/C30H38F4N6O2/c1-27(2,3)17-35-13-19-11-21(25(42)40(14-19)10-9-30(32,33)34)24(41)37-23-12-20(7-8-22(23)31)29(15-28(4,5)16-29)26-38-36-18-39(26)6/h7-8,11-12,14,18,35H,9-10,13,15-17H2,1-6H3,(H,37,41)
• InChIKey: VEZWAPQXELXUGM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide (CID 170948713) is N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide is Cn1cnnc1C1(c2ccc(F)c(NC(=O)c3cc(CNCC(C)(C)C)cn(CCC(F)(F)F)c3=O)c2)CC(C)(C)C1.

What is the InChIKey of N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?

The InChIKey is VEZWAPQXELXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F4N6O2/c1-27(2,3)17-35-13-19-11-21(25(42)40(14-19)10-9-30(32,33)34)24(41)37-23-12-20(7-8-22(23)31)29(15-28(4,5)16-29)26-38-36-18-39(26)6/h7-8,11-12,14,18,35H,9-10,13,15-17H2,1-6H3,(H,37,41).

What are the key properties of N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?

N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-fluorophenyl]-5-[(2,2-dimethylpropylamino)methyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).