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

C27H25ClFN3O3 — CID 146880691

IUPAC3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESCCOC(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H25ClFN3O3/c1-2-35-26(22-8-3-4-13-30-22)24(16-33)32-27(34)20-6-5-7-21(28)25(20)23-14-18(15-31-23)17-9-11-19(29)12-10-17/h3-14,24,26,33H,2,15-16H2,1H3,(H,32,34)/t24-,26?/m0/s1
InChIKeySSPJGOUDZGVIPS-QSAPEBAKSA-N
MW493.97 g/mol
LogP4.63
Rot. Bonds9

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

3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (PubChem CID 146880691) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
PubChem CID146880691
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESCCOC(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H25ClFN3O3/c1-2-35-26(22-8-3-4-13-30-22)24(16-33)32-27(34)20-6-5-7-21(28)25(20)23-14-18(15-31-23)17-9-11-19(29)12-10-17/h3-14,24,26,33H,2,15-16H2,1H3,(H,32,34)/t24-,26?/m0/s1
InChIKeySSPJGOUDZGVIPS-QSAPEBAKSA-N
XLogP4.63
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (CID 146880691) is 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is CCOC(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The InChIKey is SSPJGOUDZGVIPS-QSAPEBAKSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-2-35-26(22-8-3-4-13-30-22)24(16-33)32-27(34)20-6-5-7-21(28)25(20)23-14-18(15-31-23)17-9-11-19(29)12-10-17/h3-14,24,26,33H,2,15-16H2,1H3,(H,32,34)/t24-,26?/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-ethoxy-3-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 146880691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).