N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide

C29H25Cl2N7O2S — CID 167784454

IUPACN-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(C2CCN(C(=O)c3ccccc3SCc3cn4ccccc4n3)C2)nn1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H25Cl2N7O2S/c30-20-11-21(31)13-22(12-20)33-28(39)17-38-16-25(34-35-38)19-8-10-37(14-19)29(40)24-5-1-2-6-26(24)41-18-23-15-36-9-4-3-7-27(36)32-23/h1-7,9,11-13,15-16,19H,8,10,14,17-18H2,(H,33,39)
InChIKeyNWHVPBPFXWDQIR-UHFFFAOYSA-N
MW606.54 g/mol
LogP5.79
Rot. Bonds8

About N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide

N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide (PubChem CID 167784454) has the molecular formula C29H25Cl2N7O2S and a molecular weight of 606.54 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide
PubChem CID167784454
Molecular FormulaC29H25Cl2N7O2S
Molecular Weight606.54 g/mol
Exact Mass605.12
IUPAC NameN-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(C2CCN(C(=O)c3ccccc3SCc3cn4ccccc4n3)C2)nn1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H25Cl2N7O2S/c30-20-11-21(31)13-22(12-20)33-28(39)17-38-16-25(34-35-38)19-8-10-37(14-19)29(40)24-5-1-2-6-26(24)41-18-23-15-36-9-4-3-7-27(36)32-23/h1-7,9,11-13,15-16,19H,8,10,14,17-18H2,(H,33,39)
InChIKeyNWHVPBPFXWDQIR-UHFFFAOYSA-N
XLogP5.79
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
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(3-aminopiperidin-1-yl)-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 119380893
[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55616185
[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 134048827
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 25406074
1,4-diazepan-1-yl-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 119417819
[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 31405038
2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
CID 167959344
1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564297
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-(oxan-4-yl)benzamide
CID 154858648
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 37288276
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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide (CID 167784454) is N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide is O=C(Cn1cc(C2CCN(C(=O)c3ccccc3SCc3cn4ccccc4n3)C2)nn1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide?
The InChIKey is NWHVPBPFXWDQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O2S/c30-20-11-21(31)13-22(12-20)33-28(39)17-38-16-25(34-35-38)19-8-10-37(14-19)29(40)24-5-1-2-6-26(24)41-18-23-15-36-9-4-3-7-27(36)32-23/h1-7,9,11-13,15-16,19H,8,10,14,17-18H2,(H,33,39).
What are the key properties of N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide?
N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide has a molecular weight of 606.54 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[4-[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]pyrrolidin-3-yl]triazol-1-yl]acetamide is sourced from PubChem (CID 167784454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).