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

C25H21ClFN3O3 — CID 158835389

IUPAC3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESO=C(N[C@@H](CO)C(O)c1ccccn1)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H21ClFN3O3/c26-19-5-3-4-18(25(33)30-22(14-31)24(32)20-6-1-2-11-28-20)23(19)21-12-16(13-29-21)15-7-9-17(27)10-8-15/h1-12,22,24,31-32H,13-14H2,(H,30,33)/t22-,24?/m0/s1
InChIKeyIXOJZIXFXMGVQM-OWJIYDKWSA-N
MW465.91 g/mol
LogP3.58
Rot. Bonds7

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

3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (PubChem CID 158835389) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
PubChem CID158835389
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Name3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESO=C(N[C@@H](CO)C(O)c1ccccn1)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H21ClFN3O3/c26-19-5-3-4-18(25(33)30-22(14-31)24(32)20-6-1-2-11-28-20)23(19)21-12-16(13-29-21)15-7-9-17(27)10-8-15/h1-12,22,24,31-32H,13-14H2,(H,30,33)/t22-,24?/m0/s1
InChIKeyIXOJZIXFXMGVQM-OWJIYDKWSA-N
XLogP3.58
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (CID 158835389) is 3-chloro-N-[(2S)-1,3-dihydroxy-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)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is O=C(N[C@@H](CO)C(O)c1ccccn1)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The InChIKey is IXOJZIXFXMGVQM-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c26-19-5-3-4-18(25(33)30-22(14-31)24(32)20-6-1-2-11-28-20)23(19)21-12-16(13-29-21)15-7-9-17(27)10-8-15/h1-12,22,24,31-32H,13-14H2,(H,30,33)/t22-,24?/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide has a molecular weight of 465.91 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 158835389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).