2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide

C41H36N6O2S — CID 139997600

IUPAC2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CC(N)=O)s3)n2c1
InChIInChI=1S/C41H36N6O2S/c1-28-34(27-47(44-28)41(30-12-5-2-6-13-30,31-14-7-3-8-15-31)32-16-9-4-10-17-32)29-19-22-39-43-25-35(46(39)26-29)36-20-21-37(50-36)40(49)45-23-11-18-33(45)24-38(42)48/h2-10,12-17,19-22,25-27,33H,11,18,23-24H2,1H3,(H2,42,48)/t33-/m0/s1
InChIKeyMIXCGEFBIKTTNB-XIFFEERXSA-N
MW676.85 g/mol
LogP7.55
Rot. Bonds9

About 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide

2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide (PubChem CID 139997600) has the molecular formula C41H36N6O2S and a molecular weight of 676.85 g/mol. Its IUPAC name is 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide
PubChem CID139997600
Molecular FormulaC41H36N6O2S
Molecular Weight676.85 g/mol
Exact Mass676.26
IUPAC Name2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CC(N)=O)s3)n2c1
InChIInChI=1S/C41H36N6O2S/c1-28-34(27-47(44-28)41(30-12-5-2-6-13-30,31-14-7-3-8-15-31)32-16-9-4-10-17-32)29-19-22-39-43-25-35(46(39)26-29)36-20-21-37(50-36)40(49)45-23-11-18-33(45)24-38(42)48/h2-10,12-17,19-22,25-27,33H,11,18,23-24H2,1H3,(H2,42,48)/t33-/m0/s1
InChIKeyMIXCGEFBIKTTNB-XIFFEERXSA-N
XLogP7.55
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide?
The IUPAC name of 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide (CID 139997600) is 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CC(N)=O)s3)n2c1.
What is the InChIKey of 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide?
The InChIKey is MIXCGEFBIKTTNB-XIFFEERXSA-N. The full InChI is InChI=1S/C41H36N6O2S/c1-28-34(27-47(44-28)41(30-12-5-2-6-13-30,31-14-7-3-8-15-31)32-16-9-4-10-17-32)29-19-22-39-43-25-35(46(39)26-29)36-20-21-37(50-36)40(49)45-23-11-18-33(45)24-38(42)48/h2-10,12-17,19-22,25-27,33H,11,18,23-24H2,1H3,(H2,42,48)/t33-/m0/s1.
What are the key properties of 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide?
2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide has a molecular weight of 676.85 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[5-[6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carbonyl]pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139997600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).