4-[[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 135146490

IUPAC4-[[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(N(Cl)C(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4)c3C)sc2C1
InChIInChI=1S/C39H46ClN7O4S/c1-5-43(3)23-35(48)46-21-32-34(22-46)52-37(42-32)30-11-7-10-29(24(30)2)27-8-6-9-28(18-27)47(40)38(49)36-41-31-20-45(17-16-33(31)44(36)4)19-25-12-14-26(15-13-25)39(50)51/h6-11,18,25-26H,5,12-17,19-23H2,1-4H3,(H,50,51)
InChIKeyMDSQSMUZMBYTLS-UHFFFAOYSA-N
MW744.36 g/mol
LogP6.36
Rot. Bonds10

About 4-[[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-[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 135146490) has the molecular formula C39H46ClN7O4S and a molecular weight of 744.36 g/mol. Its IUPAC name is 4-[[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-[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 CID135146490
Molecular FormulaC39H46ClN7O4S
Molecular Weight744.36 g/mol
Exact Mass743.30
IUPAC Name4-[[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(N(Cl)C(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4)c3C)sc2C1
InChIInChI=1S/C39H46ClN7O4S/c1-5-43(3)23-35(48)46-21-32-34(22-46)52-37(42-32)30-11-7-10-29(24(30)2)27-8-6-9-28(18-27)47(40)38(49)36-41-31-20-45(17-16-33(31)44(36)4)19-25-12-14-26(15-13-25)39(50)51/h6-11,18,25-26H,5,12-17,19-23H2,1-4H3,(H,50,51)
InChIKeyMDSQSMUZMBYTLS-UHFFFAOYSA-N
XLogP6.36
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.36
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-[[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-[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-[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 135146490) is 4-[[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-[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-[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(N(Cl)C(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4)c3C)sc2C1.
What is the InChIKey of 4-[[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 MDSQSMUZMBYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN7O4S/c1-5-43(3)23-35(48)46-21-32-34(22-46)52-37(42-32)30-11-7-10-29(24(30)2)27-8-6-9-28(18-27)47(40)38(49)36-41-31-20-45(17-16-33(31)44(36)4)19-25-12-14-26(15-13-25)39(50)51/h6-11,18,25-26H,5,12-17,19-23H2,1-4H3,(H,50,51).
What are the key properties of 4-[[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-[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 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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 135146490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).