8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid

C31H27ClF2N6O3 — CID 11664417

About 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid

8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 11664417) has the molecular formula C31H27ClF2N6O3 and a molecular weight of 605.05 g/mol. Its IUPAC name is 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11664417
• Molecular Formula: C31H27ClF2N6O3
• Molecular Weight: 605.05 g/mol
• Exact Mass: 604.18
• IUPAC Name: 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: N#Cc1cccnc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(CN5CCCC5)cc4F)c3c2Cl)CC1
• InChI: InChI=1S/C31H27ClF2N6O3/c32-26-27-21(15-24(34)28(26)38-10-12-39(13-11-38)30-20(16-35)4-3-7-36-30)29(41)22(31(42)43)18-40(27)25-6-5-19(14-23(25)33)17-37-8-1-2-9-37/h3-7,14-15,18H,1-2,8-13,17H2,(H,42,43)
• InChIKey: XYSGHGNYKPGFIC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.05
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid (CID 11664417) is 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid is N#Cc1cccnc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(CN5CCCC5)cc4F)c3c2Cl)CC1.

What is the InChIKey of 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XYSGHGNYKPGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O3/c32-26-27-21(15-24(34)28(26)38-10-12-39(13-11-38)30-20(16-35)4-3-7-36-30)29(41)22(31(42)43)18-40(27)25-6-5-19(14-23(25)33)17-37-8-1-2-9-37/h3-7,14-15,18H,1-2,8-13,17H2,(H,42,43).

What are the key properties of 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid?

8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 605.05 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).