1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid

C28H32ClFN4O3 — CID 150762701

About 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid

1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid (PubChem CID 150762701) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
• PubChem CID: 150762701
• Molecular Formula: C28H32ClFN4O3
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
• SMILES: CC(C)CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1
• InChI: InChI=1S/C28H32ClFN4O3/c1-18(2)17-34(20-7-4-3-5-8-20)25-13-11-21(33-14-6-9-26(33)27(35)36)16-24(25)32-28(37)31-23-12-10-19(29)15-22(23)30/h6,9-16,18,20H,3-5,7-8,17H2,1-2H3,(H,35,36)(H2,31,32,37)
• InChIKey: JYDXSLBOQXZAKM-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid (CID 150762701) is 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid is CC(C)CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1.

What is the InChIKey of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid?

The InChIKey is JYDXSLBOQXZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c1-18(2)17-34(20-7-4-3-5-8-20)25-13-11-21(33-14-6-9-26(33)27(35)36)16-24(25)32-28(37)31-23-12-10-19(29)15-22(23)30/h6,9-16,18,20H,3-5,7-8,17H2,1-2H3,(H,35,36)(H2,31,32,37).

What are the key properties of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid?

1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 527.04 g/mol, XLogP of 7.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 150762701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).