2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid

C32H34FN5O3 — CID 121474515

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
SMILESCC(C)CN(c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nccnc2c1)C1CCCCC1
InChIInChI=1S/C32H34FN5O3/c1-20(2)19-38(24-6-4-3-5-7-24)30-13-8-21(26-17-22(33)9-11-25(26)31(39)40)16-29(30)37-32(41)36-23-10-12-27-28(18-23)35-15-14-34-27/h8-18,20,24H,3-7,19H2,1-2H3,(H,39,40)(H2,36,37,41)
InChIKeyNGZRNKNITPBUCP-UHFFFAOYSA-N
MW555.65 g/mol
LogP7.57
Rot. Bonds8

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid (PubChem CID 121474515) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
PubChem CID121474515
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
SMILESCC(C)CN(c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nccnc2c1)C1CCCCC1
InChIInChI=1S/C32H34FN5O3/c1-20(2)19-38(24-6-4-3-5-7-24)30-13-8-21(26-17-22(33)9-11-25(26)31(39)40)16-29(30)37-32(41)36-23-10-12-27-28(18-23)35-15-14-34-27/h8-18,20,24H,3-7,19H2,1-2H3,(H,39,40)(H2,36,37,41)
InChIKeyNGZRNKNITPBUCP-UHFFFAOYSA-N
XLogP7.57
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 57.57
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]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid (CID 121474515) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid is CC(C)CN(c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nccnc2c1)C1CCCCC1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
The InChIKey is NGZRNKNITPBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-20(2)19-38(24-6-4-3-5-7-24)30-13-8-21(26-17-22(33)9-11-25(26)31(39)40)16-29(30)37-32(41)36-23-10-12-27-28(18-23)35-15-14-34-27/h8-18,20,24H,3-7,19H2,1-2H3,(H,39,40)(H2,36,37,41).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid?
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid has a molecular weight of 555.65 g/mol, XLogP of 7.57, 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]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121474515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).