3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid

C21H25Cl2N3O5 — CID 69357816

About 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid

3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid (PubChem CID 69357816) has the molecular formula C21H25Cl2N3O5 and a molecular weight of 470.35 g/mol. Its IUPAC name is 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid
• PubChem CID: 69357816
• Molecular Formula: C21H25Cl2N3O5
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.12
• IUPAC Name: 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid
• SMILES: Cc1[nH]c(C(=O)NC2CCN(c3cc(CC(O)CO)cc(C(=O)O)c3)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C21H25Cl2N3O5/c1-11-17(22)18(23)19(24-11)20(29)25-14-2-4-26(5-3-14)15-7-12(8-16(28)10-27)6-13(9-15)21(30)31/h6-7,9,14,16,24,27-28H,2-5,8,10H2,1H3,(H,25,29)(H,30,31)
• InChIKey: JPRZSQVOYJZFRN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 125.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid?

The IUPAC name of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid (CID 69357816) is 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid.

What is the SMILES notation for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid?

The canonical SMILES for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid is Cc1[nH]c(C(=O)NC2CCN(c3cc(CC(O)CO)cc(C(=O)O)c3)CC2)c(Cl)c1Cl.

What is the InChIKey of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid?

The InChIKey is JPRZSQVOYJZFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O5/c1-11-17(22)18(23)19(24-11)20(29)25-14-2-4-26(5-3-14)15-7-12(8-16(28)10-27)6-13(9-15)21(30)31/h6-7,9,14,16,24,27-28H,2-5,8,10H2,1H3,(H,25,29)(H,30,31).

What are the key properties of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid?

3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid has a molecular weight of 470.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid is sourced from PubChem (CID 69357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).