[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid

C21H21F3N4O3 — CID 118864658

IUPAC[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCc1c(N2CCC(F)(CNC(=O)O)C2)c(F)c(F)c2c(C#N)cc(=O)n(C3CCC3)c12
InChIInChI=1S/C21H21F3N4O3/c1-11-18-15(12(8-25)7-14(29)28(18)13-3-2-4-13)16(22)17(23)19(11)27-6-5-21(24,10-27)9-26-20(30)31/h7,13,26H,2-6,9-10H2,1H3,(H,30,31)
InChIKeyLHZCWDGRONBPMJ-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.37
Rot. Bonds4

About [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid

[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid (PubChem CID 118864658) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
PubChem CID118864658
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCc1c(N2CCC(F)(CNC(=O)O)C2)c(F)c(F)c2c(C#N)cc(=O)n(C3CCC3)c12
InChIInChI=1S/C21H21F3N4O3/c1-11-18-15(12(8-25)7-14(29)28(18)13-3-2-4-13)16(22)17(23)19(11)27-6-5-21(24,10-27)9-26-20(30)31/h7,13,26H,2-6,9-10H2,1H3,(H,30,31)
InChIKeyLHZCWDGRONBPMJ-UHFFFAOYSA-N
XLogP3.37
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid (CID 118864658) is [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid is Cc1c(N2CCC(F)(CNC(=O)O)C2)c(F)c(F)c2c(C#N)cc(=O)n(C3CCC3)c12.
What is the InChIKey of [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is LHZCWDGRONBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-11-18-15(12(8-25)7-14(29)28(18)13-3-2-4-13)16(22)17(23)19(11)27-6-5-21(24,10-27)9-26-20(30)31/h7,13,26H,2-6,9-10H2,1H3,(H,30,31).
What are the key properties of [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
[1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 434.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-1-cyclobutyl-5,6-difluoro-8-methyl-2-oxoquinolin-7-yl)-3-fluoropyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 118864658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).