7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H17ClF3N3O3 — CID 70415530

IUPAC7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@@H]1Cl
InChIInChI=1S/C21H17ClF3N3O3/c22-14-9-27(7-10(14)6-26)19-5-18-12(4-16(19)25)20(29)13(21(30)31)8-28(18)17-2-1-11(23)3-15(17)24/h1-5,8,10,14H,6-7,9,26H2,(H,30,31)/t10-,14+/m1/s1
InChIKeyAYDOHMFDFMQBAX-YGRLFVJLSA-N
MW451.83 g/mol
LogP3.11
Rot. Bonds4

About 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 70415530) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID70415530
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@@H]1Cl
InChIInChI=1S/C21H17ClF3N3O3/c22-14-9-27(7-10(14)6-26)19-5-18-12(4-16(19)25)20(29)13(21(30)31)8-28(18)17-2-1-11(23)3-15(17)24/h1-5,8,10,14H,6-7,9,26H2,(H,30,31)/t10-,14+/m1/s1
InChIKeyAYDOHMFDFMQBAX-YGRLFVJLSA-N
XLogP3.11
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 70415530) is 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is NC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@@H]1Cl.
What is the InChIKey of 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AYDOHMFDFMQBAX-YGRLFVJLSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-14-9-27(7-10(14)6-26)19-5-18-12(4-16(19)25)20(29)13(21(30)31)8-28(18)17-2-1-11(23)3-15(17)24/h1-5,8,10,14H,6-7,9,26H2,(H,30,31)/t10-,14+/m1/s1.
What are the key properties of 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 451.83 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70415530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).