2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide

C25H21FN6O — CID 156830557

About 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide

2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide (PubChem CID 156830557) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
• PubChem CID: 156830557
• Molecular Formula: C25H21FN6O
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.18
• IUPAC Name: 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3ccc(C#N)cn3)[C@H](C)c3ncccc3F)ccc2nc1N
• InChI: InChI=1S/C25H21FN6O/c1-15-10-19-11-18(6-8-22(19)31-24(15)28)25(33)32(14-20-7-5-17(12-27)13-30-20)16(2)23-21(26)4-3-9-29-23/h3-11,13,16H,14H2,1-2H3,(H2,28,31)/t16-/m1/s1
• InChIKey: WWHBHGDBTJEYRH-MRXNPFEDSA-N
• XLogP: 4.33
• TPSA: 108.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?

The IUPAC name of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide (CID 156830557) is 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide.

What is the SMILES notation for 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?

The canonical SMILES for 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C#N)cn3)[C@H](C)c3ncccc3F)ccc2nc1N.

What is the InChIKey of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?

The InChIKey is WWHBHGDBTJEYRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-15-10-19-11-18(6-8-22(19)31-24(15)28)25(33)32(14-20-7-5-17(12-27)13-30-20)16(2)23-21(26)4-3-9-29-23/h3-11,13,16H,14H2,1-2H3,(H2,28,31)/t16-/m1/s1.

What are the key properties of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?

2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 156830557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).