3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide

C27H25ClFN3O3 — CID 153064899

IUPAC3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide
SMILESCOC(C)(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H25ClFN3O3/c1-27(35-2,23-8-3-4-13-30-23)24(16-33)32-26(34)20-6-5-7-21(28)25(20)22-14-18(15-31-22)17-9-11-19(29)12-10-17/h3-14,24,33H,15-16H2,1-2H3,(H,32,34)/t24-,27?/m0/s1
InChIKeyVKEFECQBRUXJEV-BXXZMZEQSA-N
MW493.97 g/mol
LogP4.41
Rot. Bonds8

About 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide

3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide (PubChem CID 153064899) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide
PubChem CID153064899
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide
SMILESCOC(C)(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H25ClFN3O3/c1-27(35-2,23-8-3-4-13-30-23)24(16-33)32-26(34)20-6-5-7-21(28)25(20)22-14-18(15-31-22)17-9-11-19(29)12-10-17/h3-14,24,33H,15-16H2,1-2H3,(H,32,34)/t24-,27?/m0/s1
InChIKeyVKEFECQBRUXJEV-BXXZMZEQSA-N
XLogP4.41
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide?
The IUPAC name of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide (CID 153064899) is 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide?
The canonical SMILES for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide is COC(C)(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide?
The InChIKey is VKEFECQBRUXJEV-BXXZMZEQSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-27(35-2,23-8-3-4-13-30-23)24(16-33)32-26(34)20-6-5-7-21(28)25(20)22-14-18(15-31-22)17-9-11-19(29)12-10-17/h3-14,24,33H,15-16H2,1-2H3,(H,32,34)/t24-,27?/m0/s1.
What are the key properties of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide?
3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-1-hydroxy-3-methoxy-3-pyridin-2-ylbutan-2-yl]benzamide is sourced from PubChem (CID 153064899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).