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

C27H25ClFN3O3 — CID 158863267

IUPAC3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide
SMILESCOC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H25ClFN3O3/c1-35-16-25(33)23(14-20-5-2-3-12-30-20)32-27(34)21-6-4-7-22(28)26(21)24-13-18(15-31-24)17-8-10-19(29)11-9-17/h2-13,23,25,33H,14-16H2,1H3,(H,32,34)/t23-,25-/m1/s1
InChIKeyJAXIIXMPXCPCSJ-ILBGXUMGSA-N
MW493.97 g/mol
LogP4.11
Rot. Bonds9

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

3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide (PubChem CID 158863267) 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-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide
PubChem CID158863267
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide
SMILESCOC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H25ClFN3O3/c1-35-16-25(33)23(14-20-5-2-3-12-30-20)32-27(34)21-6-4-7-22(28)26(21)24-13-18(15-31-24)17-8-10-19(29)11-9-17/h2-13,23,25,33H,14-16H2,1H3,(H,32,34)/t23-,25-/m1/s1
InChIKeyJAXIIXMPXCPCSJ-ILBGXUMGSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide?
The IUPAC name of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide (CID 158863267) is 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide?
The canonical SMILES for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide is COC[C@@H](O)[C@@H](Cc1ccccn1)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-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide?
The InChIKey is JAXIIXMPXCPCSJ-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-35-16-25(33)23(14-20-5-2-3-12-30-20)32-27(34)21-6-4-7-22(28)26(21)24-13-18(15-31-24)17-8-10-19(29)11-9-17/h2-13,23,25,33H,14-16H2,1H3,(H,32,34)/t23-,25-/m1/s1.
What are the key properties of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide?
3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 4.11, 9 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-[(2R,3S)-3-hydroxy-4-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide is sourced from PubChem (CID 158863267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).