2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide

C25H27FN4O — CID 177269079

About 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide

2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide (PubChem CID 177269079) has the molecular formula C25H27FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 177269079
• Molecular Formula: C25H27FN4O
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.23
• IUPAC Name: 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide
• SMILES: [2H]C1C([2H])C1(C(=O)Nc1cc(N2CC(N(C)C)C2)ccc1C)c1ccc(F)c2ncccc12
• InChI: InChI=1S/C25H27FN4O/c1-16-6-7-17(30-14-18(15-30)29(2)3)13-22(16)28-24(31)25(10-11-25)20-8-9-21(26)23-19(20)5-4-12-27-23/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,28,31)/i10D,11D
• InChIKey: HJYBQQJOMKZGEC-MIBQVNFTSA-N
• XLogP: 4.10
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide (CID 177269079) is 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide is [2H]C1C([2H])C1(C(=O)Nc1cc(N2CC(N(C)C)C2)ccc1C)c1ccc(F)c2ncccc12.

What is the InChIKey of 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide?

The InChIKey is HJYBQQJOMKZGEC-MIBQVNFTSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-16-6-7-17(30-14-18(15-30)29(2)3)13-22(16)28-24(31)25(10-11-25)20-8-9-21(26)23-19(20)5-4-12-27-23/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,28,31)/i10D,11D.

What are the key properties of 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide?

2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dideuterio-N-[5-[3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 177269079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).