2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid

C26H27ClF2N4O4 — CID 118010348

IUPAC2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C26H27ClF2N4O4/c1-26(2,3)18-12-32(8-9-33(18)25(35)36)23-13-10-15(27)19(20-16(28)6-5-7-17(20)37-4)21(29)22(13)31-11-14(23)24(30)34/h5-7,10-11,18H,8-9,12H2,1-4H3,(H2,30,34)(H,35,36)
InChIKeyTYTQOMOQLSYXDP-UHFFFAOYSA-N
MW532.98 g/mol
LogP5.16
Rot. Bonds4

About 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010348) has the molecular formula C26H27ClF2N4O4 and a molecular weight of 532.98 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010348
Molecular FormulaC26H27ClF2N4O4
Molecular Weight532.98 g/mol
Exact Mass532.17
IUPAC Name2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)c(C(N)=O)cnc2c1F
InChIInChI=1S/C26H27ClF2N4O4/c1-26(2,3)18-12-32(8-9-33(18)25(35)36)23-13-10-15(27)19(20-16(28)6-5-7-17(20)37-4)21(29)22(13)31-11-14(23)24(30)34/h5-7,10-11,18H,8-9,12H2,1-4H3,(H2,30,34)(H,35,36)
InChIKeyTYTQOMOQLSYXDP-UHFFFAOYSA-N
XLogP5.16
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid (CID 118010348) is 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)c(C(N)=O)cnc2c1F.
What is the InChIKey of 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is TYTQOMOQLSYXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4/c1-26(2,3)18-12-32(8-9-33(18)25(35)36)23-13-10-15(27)19(20-16(28)6-5-7-17(20)37-4)21(29)22(13)31-11-14(23)24(30)34/h5-7,10-11,18H,8-9,12H2,1-4H3,(H2,30,34)(H,35,36).
What are the key properties of 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 532.98 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).