3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid

C47H37N13O6 — CID 145048680

IUPAC3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid
SMILESCn1ncc(-c2ccc(Cn3cc(-c4ccc(Cc5cn(-c6ccccc6)c(Nc6cnccc6C(=O)O)n5)cc4)c(Nc4cnccc4C(=O)O)n3)nc2)c1Nc1cnccc1C(=O)O
InChIInChI=1S/C47H37N13O6/c1-58-43(55-40-23-49-17-14-35(40)45(63)64)37(21-52-58)30-11-12-31(51-20-30)25-59-27-38(42(57-59)54-39-22-48-16-13-34(39)44(61)62)29-9-7-28(8-10-29)19-32-26-60(33-5-3-2-4-6-33)47(53-32)56-41-24-50-18-15-36(41)46(65)66/h2-18,20-24,26-27,55H,19,25H2,1H3,(H,53,56)(H,54,57)(H,61,62)(H,63,64)(H,65,66)
InChIKeyAUSQSVRNOCHEQN-UHFFFAOYSA-N
MW879.90 g/mol
LogP7.68
Rot. Bonds16

About 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid

3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid (PubChem CID 145048680) has the molecular formula C47H37N13O6 and a molecular weight of 879.90 g/mol. Its IUPAC name is 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid
PubChem CID145048680
Molecular FormulaC47H37N13O6
Molecular Weight879.90 g/mol
Exact Mass879.30
IUPAC Name3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid
SMILESCn1ncc(-c2ccc(Cn3cc(-c4ccc(Cc5cn(-c6ccccc6)c(Nc6cnccc6C(=O)O)n5)cc4)c(Nc4cnccc4C(=O)O)n3)nc2)c1Nc1cnccc1C(=O)O
InChIInChI=1S/C47H37N13O6/c1-58-43(55-40-23-49-17-14-35(40)45(63)64)37(21-52-58)30-11-12-31(51-20-30)25-59-27-38(42(57-59)54-39-22-48-16-13-34(39)44(61)62)29-9-7-28(8-10-29)19-32-26-60(33-5-3-2-4-6-33)47(53-32)56-41-24-50-18-15-36(41)46(65)66/h2-18,20-24,26-27,55H,19,25H2,1H3,(H,53,56)(H,54,57)(H,61,62)(H,63,64)(H,65,66)
InChIKeyAUSQSVRNOCHEQN-UHFFFAOYSA-N
XLogP7.68
TPSA253.01 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500879.90
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 162752247
5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid
CID 167013270
3-[[2-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-4-methyl-5-phenylpyrazol-3-yl]amino]pyridine-4-carboxylic acid
CID 118961807
1-[3-[7-(5-Aminopyrazole-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 159117758
3-[[1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]amino]pyridine-4-carboxylic acid;1-[3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-fluorophenyl)pyrazol-5-yl]amino]-4-pyridinyl]ethanone;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-fluorophenyl)pyrazol-5-yl]methyl]pyridine-4-carboxylic acid
CID 161922341
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
CID 164979185
6-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558459
3-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
CID 172558462
3-[1-(1-Adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
CID 175940966
7-[5-Fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
CID 176618381
6-Phenyl-5-(4-{[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 25189615
3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 67028193

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid (CID 145048680) is 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid is Cn1ncc(-c2ccc(Cn3cc(-c4ccc(Cc5cn(-c6ccccc6)c(Nc6cnccc6C(=O)O)n5)cc4)c(Nc4cnccc4C(=O)O)n3)nc2)c1Nc1cnccc1C(=O)O.
What is the InChIKey of 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is AUSQSVRNOCHEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N13O6/c1-58-43(55-40-23-49-17-14-35(40)45(63)64)37(21-52-58)30-11-12-31(51-20-30)25-59-27-38(42(57-59)54-39-22-48-16-13-34(39)44(61)62)29-9-7-28(8-10-29)19-32-26-60(33-5-3-2-4-6-33)47(53-32)56-41-24-50-18-15-36(41)46(65)66/h2-18,20-24,26-27,55H,19,25H2,1H3,(H,53,56)(H,54,57)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 879.90 g/mol, XLogP of 7.68, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-[[3-[(4-carboxy-3-pyridinyl)amino]-4-[4-[[2-[(4-carboxy-3-pyridinyl)amino]-1-phenylimidazol-4-yl]methyl]phenyl]pyrazol-1-yl]methyl]-3-pyridinyl]-1-methylpyrazol-5-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 145048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).