1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H34F3N7O3S — CID 144691535

About 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691535) has the molecular formula C29H34F3N7O3S and a molecular weight of 617.70 g/mol. Its IUPAC name is 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 144691535
• Molecular Formula: C29H34F3N7O3S
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.24
• IUPAC Name: 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N(C)C)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F3N7O3S/c1-17-5-4-10-39(17)16-23-25(19-6-7-22(37(2)3)20(13-19)29(30,31)32)35-28(43-23)36-26(40)21-14-34-24(15-33-21)38-11-8-18(9-12-38)27(41)42/h6-7,13-15,17-18H,4-5,8-12,16H2,1-3H3,(H,41,42)(H,35,36,40)
• InChIKey: ROXDPLJPSBKYSX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691535) is 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N(C)C)c(C(F)(F)F)c1.

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

The InChIKey is ROXDPLJPSBKYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O3S/c1-17-5-4-10-39(17)16-23-25(19-6-7-22(37(2)3)20(13-19)29(30,31)32)35-28(43-23)36-26(40)21-14-34-24(15-33-21)38-11-8-18(9-12-38)27(41)42/h6-7,13-15,17-18H,4-5,8-12,16H2,1-3H3,(H,41,42)(H,35,36,40).

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

1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 617.70 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).