ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate

C27H28ClF3N4O5 — CID 130390529

About ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 130390529) has the molecular formula C27H28ClF3N4O5 and a molecular weight of 580.99 g/mol. Its IUPAC name is ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 130390529
• Molecular Formula: C27H28ClF3N4O5
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.17
• IUPAC Name: ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: CCC[C@@H]1C(OC(=O)C(C)C)CN1c1c(F)cc2c(=O)c(C(=O)OCC)cn(-c3nc(N)c(F)cc3F)c2c1Cl
• InChI: InChI=1S/C27H28ClF3N4O5/c1-5-7-18-19(40-26(37)12(3)4)11-34(18)22-15(29)8-13-21(20(22)28)35(10-14(23(13)36)27(38)39-6-2)25-17(31)9-16(30)24(32)33-25/h8-10,12,18-19H,5-7,11H2,1-4H3,(H2,32,33)/t18-,19?/m1/s1
• InChIKey: ZSSJRKAXTXYBOJ-MRTLOADZSA-N
• XLogP: 4.77
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 130390529) is ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate is CCC[C@@H]1C(OC(=O)C(C)C)CN1c1c(F)cc2c(=O)c(C(=O)OCC)cn(-c3nc(N)c(F)cc3F)c2c1Cl.

What is the InChIKey of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is ZSSJRKAXTXYBOJ-MRTLOADZSA-N. The full InChI is InChI=1S/C27H28ClF3N4O5/c1-5-7-18-19(40-26(37)12(3)4)11-34(18)22-15(29)8-13-21(20(22)28)35(10-14(23(13)36)27(38)39-6-2)25-17(31)9-16(30)24(32)33-25/h8-10,12,18-19H,5-7,11H2,1-4H3,(H2,32,33)/t18-,19?/m1/s1.

What are the key properties of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?

ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 580.99 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 130390529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).