ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate

C51H53N9O5S — CID 172558587

IUPACethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C51H53N9O5S/c1-3-64-48(62)45-38(40-28-53-60(32(40)2)31-51-25-34-21-35(26-51)23-36(22-34)27-51)15-16-59-44(29-52-46(45)59)54-41-14-13-37(24-39(41)47(61)56-49-55-42-11-7-8-12-43(42)66-49)57-17-19-58(20-18-57)50(63)65-30-33-9-5-4-6-10-33/h4-16,24,28-29,34-36,54H,3,17-23,25-27,30-31H2,1-2H3,(H,55,56,61)
InChIKeyMBFFSCZBFUJUCL-UHFFFAOYSA-N
MW904.11 g/mol
LogP9.96
Rot. Bonds12

About ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate

ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558587) has the molecular formula C51H53N9O5S and a molecular weight of 904.11 g/mol. Its IUPAC name is ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558587
Molecular FormulaC51H53N9O5S
Molecular Weight904.11 g/mol
Exact Mass903.39
IUPAC Nameethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C51H53N9O5S/c1-3-64-48(62)45-38(40-28-53-60(32(40)2)31-51-25-34-21-35(26-51)23-36(22-34)27-51)15-16-59-44(29-52-46(45)59)54-41-14-13-37(24-39(41)47(61)56-49-55-42-11-7-8-12-43(42)66-49)57-17-19-58(20-18-57)50(63)65-30-33-9-5-4-6-10-33/h4-16,24,28-29,34-36,54H,3,17-23,25-27,30-31H2,1-2H3,(H,55,56,61)
InChIKeyMBFFSCZBFUJUCL-UHFFFAOYSA-N
XLogP9.96
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.11
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
CID 121376210
3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
CID 121376402
Methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558469
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558496
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558538
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558586
6-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558589
Methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558653
Methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
CID 176120501
3-[6-(1,3-Benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618364
3-[6-(1,3-Benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 176618365
3-[6-(1,3-Benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 176618394

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558587) is ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate is CCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12.
What is the InChIKey of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is MBFFSCZBFUJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N9O5S/c1-3-64-48(62)45-38(40-28-53-60(32(40)2)31-51-25-34-21-35(26-51)23-36(22-34)27-51)15-16-59-44(29-52-46(45)59)54-41-14-13-37(24-39(41)47(61)56-49-55-42-11-7-8-12-43(42)66-49)57-17-19-58(20-18-57)50(63)65-30-33-9-5-4-6-10-33/h4-16,24,28-29,34-36,54H,3,17-23,25-27,30-31H2,1-2H3,(H,55,56,61).
What are the key properties of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 904.11 g/mol, XLogP of 9.96, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).