[1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide

C22H23F2N4O- — CID 59306519

About [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide

[1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide (PubChem CID 59306519) has the molecular formula C22H23F2N4O- and a molecular weight of 397.45 g/mol. Its IUPAC name is [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide.

Molecular Properties

• Compound Name: [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide
• PubChem CID: 59306519
• Molecular Formula: C22H23F2N4O-
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.18
• IUPAC Name: [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide
• SMILES: C[N-]C1([C@@H]2CCN(c3c(F)cc4c(=O)c(C)cn([C@@H]5C[C@@H]5F)c4c3C#N)C2)CC1
• InChI: InChI=1S/C22H23F2N4O/c1-12-10-28(18-8-16(18)23)19-14(21(12)29)7-17(24)20(15(19)9-25)27-6-3-13(11-27)22(26-2)4-5-22/h7,10,13,16,18H,3-6,8,11H2,1-2H3/q-1/t13-,16+,18-/m1/s1
• InChIKey: HQTFWLBVCIRKOS-RPVQJOFSSA-N
• XLogP: 3.97
• TPSA: 63.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide?

The IUPAC name of [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide (CID 59306519) is [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide.

What is the SMILES notation for [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide?

The canonical SMILES for [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide is C[N-]C1([C@@H]2CCN(c3c(F)cc4c(=O)c(C)cn([C@@H]5C[C@@H]5F)c4c3C#N)C2)CC1.

What is the InChIKey of [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide?

The InChIKey is HQTFWLBVCIRKOS-RPVQJOFSSA-N. The full InChI is InChI=1S/C22H23F2N4O/c1-12-10-28(18-8-16(18)23)19-14(21(12)29)7-17(24)20(15(19)9-25)27-6-3-13(11-27)22(26-2)4-5-22/h7,10,13,16,18H,3-6,8,11H2,1-2H3/q-1/t13-,16+,18-/m1/s1.

What are the key properties of [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide?

[1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide has a molecular weight of 397.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide is sourced from PubChem (CID 59306519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).