5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

C26H25N5O2S — CID 58046263

IUPAC5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3ccc(Nc4ccc(S(=O)CC5CCNC5)cc4)c4nccn34)ccc21
InChIInChI=1S/C26H25N5O2S/c32-26-22-6-1-18(13-19(22)15-29-26)24-8-7-23(25-28-11-12-31(24)25)30-20-2-4-21(5-3-20)34(33)16-17-9-10-27-14-17/h1-8,11-13,17,27,30H,9-10,14-16H2,(H,29,32)
InChIKeyBFNKBIXBGIWYON-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.71
Rot. Bonds6

About 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 58046263) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID58046263
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3ccc(Nc4ccc(S(=O)CC5CCNC5)cc4)c4nccn34)ccc21
InChIInChI=1S/C26H25N5O2S/c32-26-22-6-1-18(13-19(22)15-29-26)24-8-7-23(25-28-11-12-31(24)25)30-20-2-4-21(5-3-20)34(33)16-17-9-10-27-14-17/h1-8,11-13,17,27,30H,9-10,14-16H2,(H,29,32)
InChIKeyBFNKBIXBGIWYON-UHFFFAOYSA-N
XLogP3.71
TPSA87.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide
CID 57382314
4-[1-[2,4-dimethyl-5-(6-methylsulfonyl-1H-imidazo[4,5-b]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 68289184
(RS) N-cyclopropyl-4-{6-[4-(cyclopropylsulfinyl)phenyl]-8-(isobutylamino)imidazo[1,2-a]pyrazin-3-yl}benzamide
CID 67973689
N-[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
CID 1442508
4-[(2-{[(4-Methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-[(thiophen-2-YL)methyl]benzamide
CID 16020884
4-[(2-{[(4-Methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-[2-(thiophen-2-YL)ethyl]benzamide
CID 16020888
4-{[(3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)thio]methyl}-N-cyclopentylbenzamide
CID 16020983
4-{[2-(Benzylsulfanyl)-3H-imidazo[4,5-B]pyridin-3-YL]methyl}-N-(2-phenylpropyl)benzamide
CID 16021145
4-{[2-(Benzylsulfanyl)-3H-imidazo[4,5-B]pyridin-3-YL]methyl}-N-[(2-methylphenyl)methyl]benzamide
CID 16021153
N-(4-(2-methylimidazo[1,2-a]pyridin-3-yl)thiazol-2-yl)-2-naphthamide
CID 44565893
N-(2-cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)-4-(5-(methylsulfonyl)pyridin-2-yl)benzamide
CID 45268465
N-[2-(dimethylamino)ethyl]-3-[6-(4-ethylsulfanylphenyl)-8-formamidoimidazo[1,2-a]pyridin-3-yl]benzamide
CID 46944084

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (CID 58046263) is 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3ccc(Nc4ccc(S(=O)CC5CCNC5)cc4)c4nccn34)ccc21.
What is the InChIKey of 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is BFNKBIXBGIWYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-26-22-6-1-18(13-19(22)15-29-26)24-8-7-23(25-28-11-12-31(24)25)30-20-2-4-21(5-3-20)34(33)16-17-9-10-27-14-17/h1-8,11-13,17,27,30H,9-10,14-16H2,(H,29,32).
What are the key properties of 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 471.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-(pyrrolidin-3-ylmethylsulfinyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58046263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).