1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid

C29H33F3N6O4S — CID 139438858

About 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid

1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid (PubChem CID 139438858) has the molecular formula C29H33F3N6O4S and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid
• PubChem CID: 139438858
• Molecular Formula: C29H33F3N6O4S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.22
• IUPAC Name: 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(-c2nc(NC(=O)C3=CCN=C(N4CCC(C(=O)O)CC4)C=N3)sc2CN2CCC(C)C2)cc1C(F)(F)F
• InChI: InChI=1S/C29H33F3N6O4S/c1-17-6-10-37(15-17)16-23-25(19-3-4-22(42-2)20(13-19)29(30,31)32)35-28(43-23)36-26(39)21-5-9-33-24(14-34-21)38-11-7-18(8-12-38)27(40)41/h3-5,13-14,17-18H,6-12,15-16H2,1-2H3,(H,40,41)(H,35,36,39)
• InChIKey: ALIIVSAULRGZJP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid (CID 139438858) is 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(NC(=O)C3=CCN=C(N4CCC(C(=O)O)CC4)C=N3)sc2CN2CCC(C)C2)cc1C(F)(F)F.

What is the InChIKey of 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid?

The InChIKey is ALIIVSAULRGZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O4S/c1-17-6-10-37(15-17)16-23-25(19-3-4-22(42-2)20(13-19)29(30,31)32)35-28(43-23)36-26(39)21-5-9-33-24(14-34-21)38-11-7-18(8-12-38)27(40)41/h3-5,13-14,17-18H,6-12,15-16H2,1-2H3,(H,40,41)(H,35,36,39).

What are the key properties of 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid?

1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 618.68 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5H-1,4-diazepin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139438858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).