4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

C39H46ClN7O4S — CID 135146489

IUPAC4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4Cl)c3C)sc2C1
InChIInChI=1S/C39H46ClN7O4S/c1-5-44(3)22-34(48)47-20-31-33(21-47)52-38(43-31)27-9-6-8-26(23(27)2)28-10-7-11-29(35(28)40)42-37(49)36-41-30-19-46(17-16-32(30)45(36)4)18-24-12-14-25(15-13-24)39(50)51/h6-11,24-25H,5,12-22H2,1-4H3,(H,42,49)(H,50,51)
InChIKeyRMFFMSDEUFNVKY-UHFFFAOYSA-N
MW744.36 g/mol
LogP6.47
Rot. Bonds10

About 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135146489) has the molecular formula C39H46ClN7O4S and a molecular weight of 744.36 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID135146489
Molecular FormulaC39H46ClN7O4S
Molecular Weight744.36 g/mol
Exact Mass743.30
IUPAC Name4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4Cl)c3C)sc2C1
InChIInChI=1S/C39H46ClN7O4S/c1-5-44(3)22-34(48)47-20-31-33(21-47)52-38(43-31)27-9-6-8-26(23(27)2)28-10-7-11-29(35(28)40)42-37(49)36-41-30-19-46(17-16-32(30)45(36)4)18-24-12-14-25(15-13-24)39(50)51/h6-11,24-25H,5,12-22H2,1-4H3,(H,42,49)(H,50,51)
InChIKeyRMFFMSDEUFNVKY-UHFFFAOYSA-N
XLogP6.47
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.36
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 135146489) is 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is CCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4Cl)c3C)sc2C1.
What is the InChIKey of 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RMFFMSDEUFNVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN7O4S/c1-5-44(3)22-34(48)47-20-31-33(21-47)52-38(43-31)27-9-6-8-26(23(27)2)28-10-7-11-29(35(28)40)42-37(49)36-41-30-19-46(17-16-32(30)45(36)4)18-24-12-14-25(15-13-24)39(50)51/h6-11,24-25H,5,12-22H2,1-4H3,(H,42,49)(H,50,51).
What are the key properties of 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 744.36 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-chloro-3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135146489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).