2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one

C44H32FN5O — CID 22032460

IUPAC2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one
SMILESO=C1c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C44H32FN5O/c45-39-20-16-31(17-21-39)27-48-28-34-24-32(18-22-40(34)43(48)51)41-26-46-42-23-19-33(29-49(41)42)35-25-47-50(30-35)44(36-10-4-1-5-11-36,37-12-6-2-7-13-37)38-14-8-3-9-15-38/h1-26,29-30H,27-28H2
InChIKeyKVEINWQFPSMCLM-UHFFFAOYSA-N
MW665.77 g/mol
LogP9.00
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one

2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one (PubChem CID 22032460) has the molecular formula C44H32FN5O and a molecular weight of 665.77 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one
PubChem CID22032460
Molecular FormulaC44H32FN5O
Molecular Weight665.77 g/mol
Exact Mass665.26
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one
SMILESO=C1c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C44H32FN5O/c45-39-20-16-31(17-21-39)27-48-28-34-24-32(18-22-40(34)43(48)51)41-26-46-42-23-19-33(29-49(41)42)35-25-47-50(30-35)44(36-10-4-1-5-11-36,37-12-6-2-7-13-37)38-14-8-3-9-15-38/h1-26,29-30H,27-28H2
InChIKeyKVEINWQFPSMCLM-UHFFFAOYSA-N
XLogP9.00
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CID 153572417
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58945732
N-(5-((2-(2,2-Dimethylpyrrolidin-1-yl)ethyl)carbamoyl)-2-fluorophenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283395
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 168271568
N-(3-(3-(4-(pyrrolidin-1-ylmethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880105

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one (CID 22032460) is 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one is O=C1c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one?
The InChIKey is KVEINWQFPSMCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32FN5O/c45-39-20-16-31(17-21-39)27-48-28-34-24-32(18-22-40(34)43(48)51)41-26-46-42-23-19-33(29-49(41)42)35-25-47-50(30-35)44(36-10-4-1-5-11-36,37-12-6-2-7-13-37)38-14-8-3-9-15-38/h1-26,29-30H,27-28H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one?
2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one has a molecular weight of 665.77 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 22032460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).