N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C45H33ClFN5O2 — CID 58665981

IUPACN-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C45H33ClFN5O2/c1-30(43(53)32-12-11-19-38(46)24-32)50-44(54)39-22-20-31(25-40(39)47)41-27-48-42-23-21-33(28-51(41)42)34-26-49-52(29-34)45(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-30H,1H3,(H,50,54)/t30-/m0/s1
InChIKeyWNEXWNPVXRVPKW-PMERELPUSA-N
MW730.24 g/mol
LogP9.50
Rot. Bonds10

About N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 58665981) has the molecular formula C45H33ClFN5O2 and a molecular weight of 730.24 g/mol. Its IUPAC name is N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID58665981
Molecular FormulaC45H33ClFN5O2
Molecular Weight730.24 g/mol
Exact Mass729.23
IUPAC NameN-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C45H33ClFN5O2/c1-30(43(53)32-12-11-19-38(46)24-32)50-44(54)39-22-20-31(25-40(39)47)41-27-48-42-23-21-33(28-51(41)42)34-26-49-52(29-34)45(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-30H,1H3,(H,50,54)/t30-/m0/s1
InChIKeyWNEXWNPVXRVPKW-PMERELPUSA-N
XLogP9.50
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.24
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 58665981) is N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is C[C@H](NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is WNEXWNPVXRVPKW-PMERELPUSA-N. The full InChI is InChI=1S/C45H33ClFN5O2/c1-30(43(53)32-12-11-19-38(46)24-32)50-44(54)39-22-20-31(25-40(39)47)41-27-48-42-23-21-33(28-51(41)42)34-26-49-52(29-34)45(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-30H,1H3,(H,50,54)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 730.24 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 58665981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).