2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride

C25H30Cl2F2N4O5 — CID 66899580

About 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride

2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride (PubChem CID 66899580) has the molecular formula C25H30Cl2F2N4O5 and a molecular weight of 575.44 g/mol. Its IUPAC name is 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride
• PubChem CID: 66899580
• Molecular Formula: C25H30Cl2F2N4O5
• Molecular Weight: 575.44 g/mol
• Exact Mass: 574.16
• IUPAC Name: 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride
• SMILES: Cl.O=C(Nc1ccn(CC(O)CO)n1)C(CC1CCCCC1)N1CC(Oc2c(F)ccc(Cl)c2F)=CC1=O
• InChI: InChI=1S/C25H29ClF2N4O5.ClH/c26-18-6-7-19(27)24(23(18)28)37-17-11-22(35)32(13-17)20(10-15-4-2-1-3-5-15)25(36)29-21-8-9-31(30-21)12-16(34)14-33;/h6-9,11,15-16,20,33-34H,1-5,10,12-14H2,(H,29,30,36);1H
• InChIKey: PJDYTLDISPDNGH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride?

The IUPAC name of 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride (CID 66899580) is 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride.

What is the SMILES notation for 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride?

The canonical SMILES for 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride is Cl.O=C(Nc1ccn(CC(O)CO)n1)C(CC1CCCCC1)N1CC(Oc2c(F)ccc(Cl)c2F)=CC1=O.

What is the InChIKey of 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride?

The InChIKey is PJDYTLDISPDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O5.ClH/c26-18-6-7-19(27)24(23(18)28)37-17-11-22(35)32(13-17)20(10-15-4-2-1-3-5-15)25(36)29-21-8-9-31(30-21)12-16(34)14-33;/h6-9,11,15-16,20,33-34H,1-5,10,12-14H2,(H,29,30,36);1H.

What are the key properties of 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride?

2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride has a molecular weight of 575.44 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 66899580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).