2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid

C32H33F2N5O3 — CID 121474525

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
SMILESCC(C)CN(c1cc(F)c(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nccnc2c1)C1CCCCC1
InChIInChI=1S/C32H33F2N5O3/c1-19(2)18-39(22-6-4-3-5-7-22)30-17-26(34)25(24-14-20(33)8-10-23(24)31(40)41)16-29(30)38-32(42)37-21-9-11-27-28(15-21)36-13-12-35-27/h8-17,19,22H,3-7,18H2,1-2H3,(H,40,41)(H2,37,38,42)
InChIKeyPCZAYLAVSGNAMI-UHFFFAOYSA-N
MW573.64 g/mol
LogP7.71
Rot. Bonds8

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid (PubChem CID 121474525) has the molecular formula C32H33F2N5O3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
PubChem CID121474525
Molecular FormulaC32H33F2N5O3
Molecular Weight573.64 g/mol
Exact Mass573.26
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
SMILESCC(C)CN(c1cc(F)c(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nccnc2c1)C1CCCCC1
InChIInChI=1S/C32H33F2N5O3/c1-19(2)18-39(22-6-4-3-5-7-22)30-17-26(34)25(24-14-20(33)8-10-23(24)31(40)41)16-29(30)38-32(42)37-21-9-11-27-28(15-21)36-13-12-35-27/h8-17,19,22H,3-7,18H2,1-2H3,(H,40,41)(H2,37,38,42)
InChIKeyPCZAYLAVSGNAMI-UHFFFAOYSA-N
XLogP7.71
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid (CID 121474525) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid is CC(C)CN(c1cc(F)c(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nccnc2c1)C1CCCCC1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
The InChIKey is PCZAYLAVSGNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O3/c1-19(2)18-39(22-6-4-3-5-7-22)30-17-26(34)25(24-14-20(33)8-10-23(24)31(40)41)16-29(30)38-32(42)37-21-9-11-27-28(15-21)36-13-12-35-27/h8-17,19,22H,3-7,18H2,1-2H3,(H,40,41)(H2,37,38,42).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid has a molecular weight of 573.64 g/mol, XLogP of 7.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121474525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).