2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

C28H27ClFN3O3 — CID 149176999

IUPAC2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
SMILESCCOC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1C1=NCC(c2ccc(Cl)cc2)=C1
InChIInChI=1S/C28H27ClFN3O3/c1-2-36-17-26(34)24(15-21-6-3-4-13-31-21)33-28(35)22-7-5-8-23(30)27(22)25-14-19(16-32-25)18-9-11-20(29)12-10-18/h3-14,24,26,34H,2,15-17H2,1H3,(H,33,35)/t24-,26-/m1/s1
InChIKeyXAERQLCKXVZZMA-AOYPEHQESA-N
MW507.99 g/mol
LogP4.50
Rot. Bonds10

About 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (PubChem CID 149176999) has the molecular formula C28H27ClFN3O3 and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
PubChem CID149176999
Molecular FormulaC28H27ClFN3O3
Molecular Weight507.99 g/mol
Exact Mass507.17
IUPAC Name2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
SMILESCCOC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1C1=NCC(c2ccc(Cl)cc2)=C1
InChIInChI=1S/C28H27ClFN3O3/c1-2-36-17-26(34)24(15-21-6-3-4-13-31-21)33-28(35)22-7-5-8-23(30)27(22)25-14-19(16-32-25)18-9-11-20(29)12-10-18/h3-14,24,26,34H,2,15-17H2,1H3,(H,33,35)/t24-,26-/m1/s1
InChIKeyXAERQLCKXVZZMA-AOYPEHQESA-N
XLogP4.50
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (CID 149176999) is 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is CCOC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1C1=NCC(c2ccc(Cl)cc2)=C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The InChIKey is XAERQLCKXVZZMA-AOYPEHQESA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c1-2-36-17-26(34)24(15-21-6-3-4-13-31-21)33-28(35)22-7-5-8-23(30)27(22)25-14-19(16-32-25)18-9-11-20(29)12-10-18/h3-14,24,26,34H,2,15-17H2,1H3,(H,33,35)/t24-,26-/m1/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide has a molecular weight of 507.99 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 149176999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).