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

C26H23ClFN3O3 — CID 157409218

IUPAC3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide
SMILESCOC(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C26H23ClFN3O3/c1-34-25(21-7-2-3-12-29-21)23(15-32)31-26(33)19-5-4-6-20(27)24(19)22-13-17(14-30-22)16-8-10-18(28)11-9-16/h2-13,23,25,32H,14-15H2,1H3,(H,31,33)/t23-,25?/m0/s1
InChIKeyBOBSYJXPJUUPTP-LFQPHHBNSA-N
MW479.94 g/mol
LogP4.24
Rot. Bonds8

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

3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide (PubChem CID 157409218) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide
PubChem CID157409218
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Name3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide
SMILESCOC(c1ccccn1)[C@H](CO)NC(=O)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C26H23ClFN3O3/c1-34-25(21-7-2-3-12-29-21)23(15-32)31-26(33)19-5-4-6-20(27)24(19)22-13-17(14-30-22)16-8-10-18(28)11-9-16/h2-13,23,25,32H,14-15H2,1H3,(H,31,33)/t23-,25?/m0/s1
InChIKeyBOBSYJXPJUUPTP-LFQPHHBNSA-N
XLogP4.24
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.24
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-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide?
The IUPAC name of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide (CID 157409218) is 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide is COC(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)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide?
The InChIKey is BOBSYJXPJUUPTP-LFQPHHBNSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-34-25(21-7-2-3-12-29-21)23(15-32)31-26(33)19-5-4-6-20(27)24(19)22-13-17(14-30-22)16-8-10-18(28)11-9-16/h2-13,23,25,32H,14-15H2,1H3,(H,31,33)/t23-,25?/m0/s1.
What are the key properties of 3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide?
3-chloro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide has a molecular weight of 479.94 g/mol, XLogP of 4.24, 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)-3-hydroxy-1-methoxy-1-pyridin-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 157409218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).