1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C₂₈H₂₅ClFN₅O₄ — CID 156848011

About 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848011) has the molecular formula C₂₈H₂₅ClFN₅O₄ and a molecular weight of 549.99 g/mol. Its IUPAC name is 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848011
• Molecular Formula: C₂₈H₂₅ClFN₅O₄
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(N3CCC3)nc2)c2cc(N3CCC[C@@H]3COc3ncccc3F)c(Cl)cc2c1=O
• InChI: InChI=1S/C28H25ClFN5O4/c29-21-12-19-23(13-24(21)34-11-2-4-18(34)16-39-27-22(30)5-1-8-31-27)35(15-20(26(19)36)28(37)38)17-6-7-25(32-14-17)33-9-3-10-33/h1,5-8,12-15,18H,2-4,9-11,16H2,(H,37,38)/t18-/m1/s1
• InChIKey: ZPIYGTDIXQOSHS-GOSISDBHSA-N
• XLogP: 4.53
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 156848011) is 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CCC3)nc2)c2cc(N3CCC[C@@H]3COc3ncccc3F)c(Cl)cc2c1=O.

What is the InChIKey of 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZPIYGTDIXQOSHS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25ClFN5O4/c29-21-12-19-23(13-24(21)34-11-2-4-18(34)16-39-27-22(30)5-1-8-31-27)35(15-20(26(19)36)28(37)38)17-6-7-25(32-14-17)33-9-3-10-33/h1,5-8,12-15,18H,2-4,9-11,16H2,(H,37,38)/t18-/m1/s1.

What are the key properties of 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 549.99 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156848011 — identifiers, structure, computed properties (public domain)

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